lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(O)c1
InChIKey: IIZAOGXLJXSPNY-PKOBYXMFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 377.48, ALogP 3.1, HBA 4, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: PEUBMPVLEUTSNQ-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.42, ALogP 3.62, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1
InChIKey: FUAKCAYITOKHOL-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.4, ALogP 3.37, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3Cl)cc1)n2C1CCCC1
InChIKey: HYLHFJNPDAVCHC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.93, ALogP 6.75, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(Cl)c3)cc1)n2C1CCCC1
InChIKey: GGMAJVHFTDWJAA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.93, ALogP 6.75, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: OLHRLKFUMOQGCV-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.38, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: JBKLGOKYTCIIQM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.39, ALogP 4.55, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(OCC(=O)O)cc1
InChIKey: ISPYKKIIADDGQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.43, ALogP 5.21, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc(F)cc2)s1
InChIKey: IWHWHHOQHHCGTQ-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIKey: KXTLZIRJKKLWMK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.55, ALogP 5.59, HBA 5, HBD 2, PSA 105.83, QED 0.3
Compound (SMILES): CC1=C(CO)C2=C(C)C3(CC3)[C@](C)(O)C(=O)C2=C1
InChIKey: NICJCIQSJJKZAH-CQSZACIVSA-N
Target: Prostaglandin reductase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97584
Assay: Cytotoxicity against HEK293 cells transfected with recombinant AOR by MTT assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.31, ALogP 1.67, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)CCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: GTLZGWIJAYPBBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.6, ALogP 4.44, HBA 5, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): N#Cc1c2ccccc2cn1CCCN1CCCCC1
InChIKey: ZCPCLXNBSZGQIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 267.38, ALogP 3.39, HBA 3, HBD 0, PSA 31.96, QED 0.85
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: NXDZVUAKVFVDSL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 523.63, ALogP 6.29, HBA 7, HBD 1, PSA 104.06, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(-c3ccccc3)c2)s1
InChIKey: BCBYBNIDJGIOQL-UXMRNZNESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C#N)ccc32)cc1
InChIKey: UOQBANOWINRMAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 6.06, HBA 4, HBD 0, PSA 55.02, QED 0.35
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)Nc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: NUYNDLVLQFHYBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.56, ALogP 4.52, HBA 5, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(C)C(=O)Nc2ccccc21
InChIKey: TVXXCEMEGNEGDU-TZFCQGSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.66, ALogP 3.27, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: MVNNDFVLSLOTLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC)ccc32)cc1
InChIKey: ZTFUQIFJGCHDKZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(F)c2)cc1
InChIKey: CILMWGKYOULOMR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 413.49, ALogP 3.83, HBA 3, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)ccc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: BLTHFABFQPUZNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CC(=O)O)cc1
InChIKey: CUZPECBDWZNVJI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.43, ALogP 5.38, HBA 4, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(C(C)CC(=O)O)cc1
InChIKey: YEMHUJBLAUESNH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.48, ALogP 6.33, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIKey: RMYHMNDSXOKJLR-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc(Cl)cc2)s1
InChIKey: MEGLXJYQFSBUAK-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1
InChIKey: RLMADYPUXGWZSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)C1=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2C(=O)C1=O
InChIKey: QTXQNOWOARADNP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.35, ALogP 3.84, HBA 5, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: ABFWFUAKPRLLAW-FCHUYYIVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 359.43, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: SRSAPNTYWCSITR-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 463.5, ALogP 4.71, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.52, ALogP 4.77, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: NLTXBOIJJNLCJR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 27580 nM (pChEMBL 4.559999942779541)
Descriptors: MW 387.52, ALogP 5.85, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: JFLZSYUNGPXQEX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.38, ALogP 4.24, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): N#Cc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: GZYGDVPAEYSBBK-VQTJNVASSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 386.49, ALogP 3.27, HBA 4, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): O=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: VZBUFASLTRVWLA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.44, ALogP 5.5, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): COc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: QPAFLDILQMKTGS-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.4, ALogP 2.11, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)ccc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: HAQWHYZIBLSPID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: CCRYLYQFZRTTLY-SBUREZEXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NC2CCC2)cc1
InChIKey: WZZZWQOSRLMHRG-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 485.58, ALogP 6.52, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: DSOTYBNMOMOZOX-IHMJZKOGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.64, ALogP 7.73, HBA 4, HBD 2, PSA 54.02, QED 0.24
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CCCC(=O)O)cc1
InChIKey: VUHRBNCQSKUPHG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 434.48, ALogP 6.16, HBA 4, HBD 2, PSA 62.22, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: IWJSKYKXLNDIGK-SDNWHVSQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 345.4, ALogP 5.19, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: FSXZTYDYWLKOJJ-ZCYQVOJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 591.15, ALogP 5.35, HBA 7, HBD 2, PSA 104.54, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIKey: AKPCUYWXGDJENF-NYYWCZLTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.44, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1
InChIKey: LTSCYVQPSBMCFH-ROUUACIJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.47, ALogP 5.94, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): Nc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: JKAXYRSCMQDECT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.41, ALogP 2.89, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1
InChIKey: YOFIHHQLZJBRDF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.65, ALogP 7.19, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(OC)ccc32)cc1
InChIKey: OGADFRWIMUVJQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.55, ALogP 6.2, HBA 4, HBD 0, PSA 40.46, QED 0.32
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O
InChIKey: PHSRRHGYXQCRPU-CQSZACIVSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 297.4, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): Cc1c(NC2(C)CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: KSCAGWNABYAOMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 300.45, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cc1c(N[C@H]2C[C@@H]2C)nc(C2CC2)nc1N1CCCCCC1
InChIKey: FHGYVALILVFMAG-WFASDCNBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.45, ALogP 3.86, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GBMRHPFMWMDHIG-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 557.64, ALogP 5.67, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCCC1
InChIKey: PDWJODSDNBTHDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.54, ALogP 6.88, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): Cc1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIKey: AGYHKDNHRQUDFM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 6.4, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3CCc4ccccc4C3)cc2)cc1
InChIKey: ZWQVPYSLJDIXJY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 514.66, ALogP 3.88, HBA 8, HBD 3, PSA 127.23, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)cc(Cl)c3)cc1)n2C1CCCC1
InChIKey: PZXOQECTQXFFIR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.38, ALogP 7.4, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(C)Cc2cccnc2)cc(OCc2cccc(Cl)c2)n1
InChIKey: WGXUYTOJSXHKLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.86, ALogP 4.29, HBA 4, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)n2C1CCCC1
InChIKey: ZMTSLLYEGJFCFO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.38, ALogP 7.4, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCc3ccccc3)cc1)n2C1CCCCC1
InChIKey: GOWXSVLQVCKWGD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.57, ALogP 6.92, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): N#Cc1c2ccccc2cn1CCCCN1CCCCC1
InChIKey: XJMGLBSQGSTWIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 281.4, ALogP 3.78, HBA 3, HBD 0, PSA 31.96, QED 0.78
Compound (SMILES): N#Cc1c2ccccc2cn1CCCCCN1CCCCC1
InChIKey: KXSZNUKCAKNWKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 31.96, QED 0.75
Compound (SMILES): N#Cc1c2ccccc2cn1CCCCCCN1CCCCC1
InChIKey: UWORTRRLIZQXFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 31.96, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: YJJFMJAXEJFWKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.43, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1c(NC2CC2)nc(C(C)C)nc1N1CCCCCC1
InChIKey: FUYUTRKKJJBHKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.44, ALogP 3.86, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCN2CCCCC2)c2nonc12
InChIKey: XNVSEWRSQWHYRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.37, ALogP 2.81, HBA 7, HBD 1, PSA 97.33, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCN2CCCCC2)c2nonc12
InChIKey: WEWPYTHXYBFUJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHOK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.39, ALogP 3.2, HBA 7, HBD 1, PSA 97.33, QED 0.45
Compound (SMILES): Cc1c(NC2CC2)nc(CC2CC2)nc1N1CCCCCC1
InChIKey: LSFXNFJHAUSTAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.45, ALogP 3.69, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCc2ccccc2C1
InChIKey: AYACAXMPYSGUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 320.44, ALogP 3.8, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): Cc1c(NC2CC2)nc(Cc2ccccc2)nc1N1CCCCCC1
InChIKey: AJIDPCFITULIMR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.48, ALogP 4.33, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): Cc1cc(C#N)cc(OCc2cccc(Cl)c2)n1
InChIKey: XDGUYOFWWFFLND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.71, ALogP 3.49, HBA 3, HBD 0, PSA 45.91, QED 0.85
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: BEIBKHNBLYXXAR-DQEYMECFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.53, ALogP 5.66, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
InChIKey: KYIYAJAPKLUBQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.44, ALogP 2.49, HBA 6, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC=CCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: SFWDZUDCHHDDNN-DZQIDBRZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.6, ALogP 2.56, HBA 7, HBD 3, PSA 109.36, QED 0.48
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2nn[nH]n2)c1=O)C(=O)O
InChIKey: GOCKVRMBGMNVKR-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 281.23, ALogP -3.02, HBA 9, HBD 3, PSA 161.78, QED 0.52
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCc2nn[nH]n2)c1=O)C(=O)O
InChIKey: WHALTPSIPNJDNE-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 295.26, ALogP -2.82, HBA 9, HBD 3, PSA 161.78, QED 0.51
Compound (SMILES): C1CCCN(c2nc(C3CC3)nc3c2CCCN3)CC1
InChIKey: OAVVSQBKJRDNQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.4, ALogP 3.09, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIKey: WNXJSXBPKJWPJT-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 33010 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.54, ALogP 3.55, HBA 5, HBD 3, PSA 110.1, QED 0.39
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(-c3nn[nH]n3)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: RTZPOEMVXWPJBG-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.47, ALogP 3.36, HBA 6, HBD 3, PSA 118.39, QED 0.38
Compound (SMILES): C1CCCN(c2nc(C3CC3)nc3c2CCCCN3)CC1
InChIKey: IWBCYHIRISUDJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.42, ALogP 3.48, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CC(=O)N(O)CC1CC1P(=O)(O)O
InChIKey: LUPJKMGSDFIKFE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 209.14, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1-n1ccnc1
InChIKey: SEDBYGFFBIEJKL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.81, ALogP 3.47, HBA 6, HBD 1, PSA 90.02, QED 0.59
Compound (SMILES): CC(=O)N(O)C[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: LUPJKMGSDFIKFE-NTSWFWBYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 209.14, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): O=CN(O)C[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: UQUOLLQTLQTTFU-CRCLSJGQSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 195.11, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.24
Compound (SMILES): CCc1nc(N)nc(NC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BNMNPMLXJNONAH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.53, ALogP 3.35, HBA 7, HBD 3, PSA 110, QED 0.55
Compound (SMILES): C=CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(CC=C)C(=O)Nc2ccccc21
InChIKey: QMXOQNXRSPGBHU-ONDWPURDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.65, ALogP 3.36, HBA 7, HBD 3, PSA 109.36, QED 0.35
Compound (SMILES): Cc1c(NCc2c(F)cccc2F)nc(C2CC2)nc1NC1CC1
InChIKey: NTYZIRSXTSUBFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.38, ALogP 4.13, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Cc1c(NCc2cccs2)nc(C2CC2)nc1NC1CC1
InChIKey: IQXLRDXEYGVGAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.43, ALogP 3.91, HBA 5, HBD 2, PSA 49.84, QED 0.85
Compound (SMILES): Cc1c(NCCc2cccs2)nc(C2CC2)nc1NC1CC1
InChIKey: VDXDERZRWFVBIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.46, ALogP 3.95, HBA 5, HBD 2, PSA 49.84, QED 0.81
Compound (SMILES): CCc1nc(N)nc(N(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DLZDAXDOMHVHHV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.56, ALogP 3.37, HBA 7, HBD 2, PSA 101.21, QED 0.6
Compound (SMILES): CCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HRQSTGRXKCNECA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.56, ALogP 3.74, HBA 7, HBD 3, PSA 110, QED 0.5
Compound (SMILES): Cc1c(NC2CC2)nc(C2CCC2)nc1N1CCCCCC1
InChIKey: QKSJHXLMFBVDOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.45, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cc1c(NC2CC2)nc(C2CCCC2)nc1N1CCCCCC1
InChIKey: BFNPRFLHTXILPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.48, ALogP 4.4, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCCCc3ccccc3)cc1)n2C1CCCCC1
InChIKey: YQLJAWBBIRPKKZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.62, ALogP 7.7, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 alpha (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIKey: YRYOEVQZRFTJRH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CC(=O)N(O)CCC(c1ccccc1)P(=O)(O)O
InChIKey: DTLBAEVDNCUSMB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.23, ALogP 1.53, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(C)cc1)P(=O)(O)O
InChIKey: FNAXXVYOCPGAEJ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.25, ALogP 1.84, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): Cc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIKey: KHLNYOQZQBIOTQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 301.35, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: RWHRUSKLXJVBAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 3.78, HBA 7, HBD 1, PSA 98.77, QED 0.45
Compound (SMILES): CCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GRDYLJWBEXDAIT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.64, ALogP 4.84, HBA 7, HBD 3, PSA 123.99, QED 0.34
Compound (SMILES): CCCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FTRKCNDZGCLIHU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 481.67, ALogP 5.23, HBA 7, HBD 3, PSA 123.99, QED 0.3
Compound (SMILES): Cc1cccc2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc12
InChIKey: XZPUEHXSJYHGFS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 357.22, ALogP 4.24, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIKey: UKBRPSTXUQSIBT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.41, ALogP 4.67, HBA 6, HBD 0, PSA 77.99, QED 0.46
Compound (SMILES): NCCC[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OSODFFPGABAETC-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE in bovine kidney
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 0.79, HBA 5, HBD 4, PSA 141.41, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CC3)cc2)cc1
InChIKey: RQQKBLOIUDXGLU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.52, ALogP 3.2, HBA 7, HBD 3, PSA 123.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nc2c(C3=CCNC=C3)cccc2o1)c1cc(Cl)ccc1Cl
InChIKey: VPDRWYUBWQAMJC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.29, ALogP 4.44, HBA 5, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nc2cc(Br)ccc2o1)c1cc(Cl)ccc1Cl
InChIKey: DRHKZYYTHVPEDL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.09, ALogP 4.7, HBA 4, HBD 1, PSA 72.2, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1
InChIKey: KHONPSMXBOXBPM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.5, ALogP 4.71, HBA 7, HBD 0, PSA 77.74, QED 0.44
Compound (SMILES): CNC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIKey: VOXDEGVSXDWGHF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 294.4, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1nc2c(ncn2Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: MDUDZTCCXOHZMJ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing step
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.42, ALogP 2.24, HBA 8, HBD 2, PSA 127.31, QED 0.26
Compound (SMILES): CC(C)CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: TULDTBVZZBFLDC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 469.61, ALogP 3.89, HBA 8, HBD 3, PSA 133.22, QED 0.38
Compound (SMILES): COCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RQMXKABFEZVSNW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 413.5, ALogP 2.47, HBA 8, HBD 3, PSA 133.22, QED 0.54
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: CFLANIUOLLYASU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.55, ALogP 6.23, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1ccccc1
InChIKey: WRHXBNXMMHHCPY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.43, ALogP 3.93, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N1CCOCC1)CC2c1ccccc1
InChIKey: VWCKJFFQQRCDKT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.46, ALogP 3.7, HBA 2, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CC(=O)N(O)CC1CC1(c1ccccc1)P(=O)(O)O
InChIKey: DKLANOGEGNSBII-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.24, ALogP 1.32, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): CCC(=O)N(O)C[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: HHEIMEHJOWXXGX-NTSWFWBYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 223.16, ALogP 0.18, HBA 3, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): CC(C)CCNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NDRKKYKATHSGMT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.63, ALogP 3.46, HBA 8, HBD 4, PSA 136.02, QED 0.33
Compound (SMILES): COc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: GAFAGMPHMMRAOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.52, ALogP 5.55, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: SBGYACZXSFKCIM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.38, ALogP 3.94, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N1CCCCC1)CC2c1ccccc1
InChIKey: KUGKOIMYNZUUIP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.49, ALogP 4.86, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): CCc1cccc2c1CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: SNCKDOOXTVGANV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.42, ALogP 3.58, HBA 2, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): COc1cc(Nc2ncc(Br)c(Nc3ccccn3)n2)cc(OC)c1OC
InChIKey: UWKNRTNSHIRWFJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.28, ALogP 4.15, HBA 8, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): c1ccc(CNc2ncc3ccn(-c4ccccn4)c3n2)cc1
InChIKey: TWDZDLQUHKIKHG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.43, HBA 5, HBD 1, PSA 55.63, QED 0.63