lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: NDEXRLSYNXSBIM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.33, ALogP 3.57, HBA 7, HBD 3, PSA 168.96, QED 0.37
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C[C@@H]1C(=O)c2c(O)c(/C(=C\C(=O)O)c3ccccc3)c3c(c2O[C@@H]1C)C=CC(C)(C)O3
InChIKey: SSJOJPHKKKSPGS-ALRNZDJHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 4.69, HBA 5, HBD 2, PSA 93.06, QED 0.7
Compound (SMILES): N#Cc1cccc(C(C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: DYSMKZWCHPKQDB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 434.54, ALogP 4.49, HBA 4, HBD 0, PSA 71.13, QED 0.57
Compound (SMILES): N#CC(c1cccc(Cl)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: FYZXXCWVPPJHHN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 443.98, ALogP 5.27, HBA 3, HBD 0, PSA 47.34, QED 0.52
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-WBHSCNQWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: OLFIHCKGMDLZFK-XBUJOUKBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.56, ALogP 2.19, HBA 5, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)cn12
InChIKey: RQBSBAWUPNEWKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.64, ALogP 1.97, HBA 5, HBD 1, PSA 88.48, QED 0.56
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human DAT
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O
InChIKey: NALCSWJLDYLRSP-WIGBTLJFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.81, ALogP -0.32, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FFUWWYLBSBQXMR-RSYUGDCRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 678.81, ALogP -2.71, HBA 8, HBD 10, PSA 314.31, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CLVBPYKEZCTURW-RSYUGDCRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.81, ALogP -2.71, HBA 8, HBD 10, PSA 314.31, QED 0.04
Compound (SMILES): Nc1c2c(nc3ncccc13)OCCC2
InChIKey: QUHKAFSPMKOOBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 6262 nM (pChEMBL 5.199999809265137)
Descriptors: MW 201.23, ALogP 1.54, HBA 4, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): Nc1c2c(nc3ncccc13)CCCC2
InChIKey: ASSJEIIHRYETRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 199.26, ALogP 2.09, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): COc1cccc2nc3c(c(N)c12)CCCC3
InChIKey: PWJTVPPFLKWOLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCO3
InChIKey: BDRIZQJMKALXBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 214.27, ALogP 2.45, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): OCCNc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIKey: HKQJWWBMRPTWIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 1.37, HBA 6, HBD 4, PSA 98.75, QED 0.55
Compound (SMILES): Nc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIKey: XSSREOLCRTWEPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.27, ALogP 1.55, HBA 5, HBD 3, PSA 92.51, QED 0.65
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: BJVZKVDNIYWWSB-NVGCLXPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 527.75, ALogP 2.06, HBA 8, HBD 3, PSA 119.98, QED 0.34
Compound (SMILES): C[C@H]1Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2C(=O)[C@@H]1C)OC(C)(C)C=C3
InChIKey: YRHQANFINIANSK-ZIAGYGMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 5.24, HBA 5, HBD 0, PSA 65.74, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: PIFPEOIFYCDCNA-TXSOCPGVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1505.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WJBXIMDDWCOIEN-GCNYMACQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 817.05, ALogP 0.2, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OTFZHUWITMKDIT-CIYBFAGOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 831.07, ALogP 0.54, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIKey: GJDOBZATTIEGBR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.51, ALogP 3.95, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIKey: OOSTYSLVBIYRQX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.48, ALogP 3.56, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChIKey: QCVNMNYRNIMDKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.19, ALogP 1.31, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Cl)cc1F)C(=O)c1cccn12
InChIKey: JJLINLUGPWVOFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.74, ALogP 1.2, HBA 5, HBD 1, PSA 88.48, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: VFYQTOSDPSXXJT-KKASSDGMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 675.85, ALogP 0.21, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KOGXZVUCFKIDJW-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 817.01, ALogP -1.52, HBA 11, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: KDAYPBODTWHIKT-LWKXKDDLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 826.06, ALogP 0.72, HBA 10, HBD 10, PSA 306.24, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O
InChIKey: NWHUBNGSOHGYBR-MWCICDNOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): COC(=O)C1=C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: QZZUDVMQVVGVGN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.89, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChIKey: QCVNMNYRNIMDKV-KRWDZBQOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.19, ALogP 1.31, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/cyclinE expressed in baculovirus after 45 mins in presence of [gamma-33P]ATP by liquid scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12
InChIKey: QCVNMNYRNIMDKV-QGZVFWFLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.19, ALogP 1.31, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: QCVHVATWUZWEJD-APIMTOQCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-JBLMJUIZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-YAKNLAQTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)oc12
InChIKey: GDYKIVNZCLFOJY-IGWDXCHXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: AGCJNWSEWOWGRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): COC(=O)c1cc(C(=CCCN2CCOC2=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: DDDPYUGDSDADAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 538.38, ALogP 4.86, HBA 8, HBD 0, PSA 100.6, QED 0.33
Compound (SMILES): N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: HDPXLHTWJXNUCC-CTWCOEIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.28, ALogP 0.62, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): CN1CC(=O)n2cccc2C1=O
InChIKey: VZXBYWBGJQNJGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 164.16, ALogP 0.21, HBA 3, HBD 0, PSA 42.31, QED 0.55
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc[nH]1
InChIKey: VUKZLDBZDKJAFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.18, ALogP 0.17, HBA 2, HBD 2, PSA 73.4, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(Cl)cc(C(F)(F)F)c3cc21
InChIKey: MOTAVLVEOHIACI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.75, ALogP 5.51, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(F)cc(C(F)(F)F)c3cc21
InChIKey: UWXIYYHMMMRWDB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.29, ALogP 5, HBA 2, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: ZMIDTKDAVKRPTO-ONYUMWGVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 587.76, ALogP 2.26, HBA 6, HBD 4, PSA 153.78, QED 0.26
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YRRJUHCZUVWGHX-QGUZCMRGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 573.74, ALogP 1.87, HBA 6, HBD 4, PSA 153.78, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: HFRCSHMHTOJNTA-WIGBTLJFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 647.82, ALogP -0.84, HBA 8, HBD 8, PSA 259.14, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: JFTVTBKITANFBS-ZRZIZSTPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 496.48, ALogP -0.12, HBA 6, HBD 5, PSA 170.77, QED 0.25
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(Br)n12
InChIKey: POWRTSPZPZTRHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.09, ALogP 2.08, HBA 5, HBD 1, PSA 88.48, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXHYRVSBKWIFES-MMHDGSBDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1739.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: NYGYWWKZSQYXCH-GFGZGKCBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1203.37
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cccc(C2=NCCN2)c1
InChIKey: QFYPGBLQODISJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.75, ALogP 2.92, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Clc1ccc(Oc2ccccc2C2=NCCN2)cc1
InChIKey: ZGLAVBMQKPBEQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.74, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC1(C)COC(c2ccc(C(O)c3ccc(Cl)cc3)cc2)=N1
InChIKey: RXWBOWGSZLXMGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.8, ALogP 3.98, HBA 3, HBD 1, PSA 41.82, QED 0.93
Compound (SMILES): N#CC(c1ccncc1)N1CCN(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPOCEWGZFJGJBN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.55, ALogP 2.74, HBA 5, HBD 1, PSA 89.33, QED 0.59
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1cccc(Cl)c1)C(=O)c1cccn12
InChIKey: LQNQZMAILSVFMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.75, ALogP 1.07, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccccc12
InChIKey: YGFDAPGDLKIWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 391.54, ALogP 4.63, HBA 4, HBD 2, PSA 42.5, QED 0.52
Compound (SMILES): CN1C(=O)c2cccn2C(CC(=O)O)C1=O
InChIKey: HMYCWKYXWDFWQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.2, ALogP 0.12, HBA 4, HBD 1, PSA 79.61, QED 0.72
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
InChIKey: BFKQZVDFWSTZEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.74, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(Cl)nc13)C(C)CC(C)(C)N2
InChIKey: JHNZWHOSOLPGTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.79, ALogP 5.91, HBA 2, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: UWIGBIREQCFGNM-JWTGIVRGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.53, ALogP -0.33, HBA 6, HBD 5, PSA 176.56, QED 0.23
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCc1ccc(O)cc1)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: GSJCZILZNYMXED-HNPWUYFLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.57, ALogP 1.45, HBA 6, HBD 4, PSA 144.91, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cscn1)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: VIGHCSALFTUOKS-CPWCDSSXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 535.59, ALogP 1.11, HBA 7, HBD 4, PSA 146.36, QED 0.32
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: TVOQJAYRGQHLJK-TXJLAWCJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 509.57, ALogP 0.54, HBA 6, HBD 5, PSA 159.49, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)NC(=O)[C@@H](N)CCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LVYZUBJXPNPGQM-GCNYMACQSA-O
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 818.05, ALogP 0.12, HBA 10, HBD 10, PSA 282.16, QED 0.03
Compound (SMILES): CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: MITFXPHMIHQXPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.73, ALogP 4.34, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: JOGXXWAQGKTITB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.52, ALogP 3.82, HBA 4, HBD 0, PSA 60.23, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCCN(CCC)C1CCC2=C(CCC/C2=N\O)C1
InChIKey: OKGHBHDLSXHOSY-WUKNDPDISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2
Measurement: Ki = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.41, ALogP 3.97, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): CNC[C@H](O)c1cccc(O)c1
InChIKey: SONNWYBIRXJNDC-VIFPVBQESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 167.21, ALogP 0.65, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccccc1Cl)C(=O)c1cccn12
InChIKey: KHOKOPOOOIKICF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.75, ALogP 1.07, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): OC(CCN1CCN(C2C=Cc3ccccc3N2)CC1)c1csc2ccccc12
InChIKey: OJOWITMTCTZCJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 405.57, ALogP 4.41, HBA 5, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): Cc1cccc2oc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)nc12
InChIKey: QMRLQYRCRDAKAJ-DEGRPQNXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 557.69, ALogP 2.75, HBA 7, HBD 3, PSA 150.71, QED 0.38
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: KDYVEGLQNMHZED-FUPLYUBQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 841.03, ALogP -1.74, HBA 10, HBD 10, PSA 340.27, QED 0.04
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[PH](=O)C(Oc1ccccc1)Oc1ccccc1
InChIKey: FRJRHCWROCOJPN-LPQIQNIRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 644.75, ALogP 4.38, HBA 7, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](COC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: NCOGAESKOSUPSM-LLMHPEMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 629.75, ALogP 5.16, HBA 6, HBD 4, PSA 146.82, QED 0.19
Compound (SMILES): C[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: DQVQZUBFENXUBC-ATLLOTDBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 571.47, ALogP 7.79, HBA 5, HBD 0, PSA 65.74, QED 0.19
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: AHKNXRZCLMTOCQ-DRMZMZSTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 468.47, ALogP -0.6, HBA 6, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.55
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@@](CO)(COC(=O)CCCCC)O1
InChIKey: GWROHGIFMNGLQC-LBNVMWSVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 484.72, ALogP 6.65, HBA 6, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(F)cc1)C(=O)c1cccn12
InChIKey: YZVYAIVOMKMPQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.3, ALogP 0.55, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccccc12
InChIKey: XRAUKXHGDLZTOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1
InChIKey: UMPQGGCUKWQNES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.19, ALogP 5.15, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NWLLBJEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCC2
InChIKey: GDEOHSJOOBUKGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 451.5, ALogP 3.44, HBA 7, HBD 2, PSA 133.29, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@H](C)[C@H]1C
InChIKey: DDHWWLULUFLVOI-WBPRFABPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 446.5, ALogP 5.67, HBA 6, HBD 0, PSA 74.97, QED 0.37
Compound (SMILES): CC1=Cc2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: YZCOPLIKCIKRCM-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.45, ALogP 5.83, HBA 4, HBD 0, PSA 48.67, QED 0.49
Compound (SMILES): Nc1ccc(CN2C(=O)c3cccn3C3(CC(=O)NC3=O)C2=O)cc1
InChIKey: NHQRRKJEDMETSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.32, ALogP -0.01, HBA 6, HBD 2, PSA 114.5, QED 0.45
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1
InChIKey: UQAONJBQIBLTPQ-SXQKWGRTSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 1081.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1
InChIKey: WKANAPQDILLUBZ-RSGMTKPOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1025.35
Compound (SMILES): C[C@@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: BXENDTPSKAICGV-QTCYRWPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: YRHQANFINIANSK-UONOGXRCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase in scintillation proximity assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 5.24, HBA 5, HBD 0, PSA 65.74, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: HYDMCZYUJWEDCS-XOELGGNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 925.19, ALogP 0.6, HBA 10, HBD 10, PSA 340.27, QED 0.03
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)N[C@@H](CO)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CCCCCCCC1
InChIKey: RUVJEKYJZGQGDH-VGFLLKSVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 895.12, ALogP -0.43, HBA 10, HBD 10, PSA 340.27, QED 0.05
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: MSUSREUZADJJAT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.49, ALogP 3.62, HBA 4, HBD 0, PSA 60.23, QED 0.66
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: WWPLRPSWYXMWNI-FCAVIIGPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 911.16, ALogP 0.21, HBA 10, HBD 10, PSA 340.27, QED 0.03
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCCOCc1ccccc1
InChIKey: ZLAZZIGQINRMJB-CPNSHCRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 603.76, ALogP 1.32, HBA 7, HBD 4, PSA 163.01, QED 0.17
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1
InChIKey: CRTRCRPUPFIBFJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.49, ALogP 2.83, HBA 3, HBD 0, PSA 67.56, QED 0.48
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCC2
InChIKey: MZBJXKMJVLOTIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 478.57, ALogP 4.83, HBA 6, HBD 2, PSA 120.4, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)C(C)C
InChIKey: MANHQLHVXWYMAQ-OGTVBQDBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 567.56, ALogP -0.66, HBA 7, HBD 5, PSA 191.08, QED 0.19
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCC3
InChIKey: VJHVXQDJWJBLLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(Br)nc13)C(C)CC(C)(C)N2
InChIKey: KFKPMFXGQORJPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.24, ALogP 6.02, HBA 2, HBD 1, PSA 24.92, QED 0.56
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1
InChIKey: LXRMNURTZNEDTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 298.28, ALogP 4.53, HBA 2, HBD 1, PSA 24.92, QED 0.57