lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=N[C@H](c2ccc(O)cc2Cl)[C@H](c2c(Cl)cc(O)cc2Cl)N1
InChIKey: JTFLLSUTWFWHFE-CVEARBPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.65, ALogP 4.86, HBA 4, HBD 3, PSA 64.85, QED 0.71
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(C(F)(F)F)c3)ccc21
InChIKey: VOYSWPGXNZZVJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.48, ALogP 5.68, HBA 5, HBD 1, PSA 55.61, QED 0.38
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]12
InChIKey: UGIKUWKKYSFRTQ-VTJKKSGASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.62, ALogP 4.32, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC(C)N1
InChIKey: YNLMVLOZEASXEZ-NQFQZQQSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.56, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1
InChIKey: LTQKXZTUYJOLPK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Binding affinity to Leishmania major DHFR
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 281.32, ALogP 2.11, HBA 6, HBD 4, PSA 110.08, QED 0.59
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIKey: XBWCAPDGHOQMNF-IUODEOHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.43, ALogP 3.79, HBA 2, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN[C@@H](C)C3)[C@@H]12
InChIKey: OFAPIFLQCMZNOL-NIPLRTIXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.53, ALogP 3.06, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H](Cc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc3ccccc3s1)CS2.Cl
InChIKey: YTMJEPYMNIIDCP-XPGXAZDASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.76, ALogP 3.33, HBA 7, HBD 3, PSA 143.77, QED 0.14
Compound (SMILES): Cl.NC(N)=NCCCC(NC(=O)[C@@H]1CS[C@H]2CC[C@H](Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: OWZFCTFTQBODDG-BBGUITHSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 564.74, ALogP 2.94, HBA 7, HBD 3, PSA 143.77, QED 0.15
Compound (SMILES): CSc1c2c3c(cccc3n1CO)[C@H]1C=C(C)CN(C)[C@@H]1C2
InChIKey: NWNUJAHYELZGKB-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.45, ALogP 3.21, HBA 4, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: TZZAKFIUSWUKPG-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 484.68, ALogP 1.73, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)c(C#N)c(N)n1.[Na+]
InChIKey: NTFSKJUMOIZTQK-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.46, ALogP 2.75, HBA 8, HBD 5, PSA 178.79, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]1(C)O[C@H]21
InChIKey: PTHKHRXTRBUUGO-JMHCWUSJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyl protein transferase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.48, ALogP 4.03, HBA 5, HBD 0, PSA 65.13, QED 0.3
Compound (SMILES): Clc1ccc(N2CCN(c3nc(-c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: YRDQFPRQQBZAHN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.96, ALogP 2.93, HBA 7, HBD 1, PSA 60.42, QED 0.68
Compound (SMILES): Clc1ccc(N2CCN(c3nc(N4CCNCC4)nc(N4CCc5ccccc5C4)n3)CC2)cc1
InChIKey: QTYLIMJBHPKKQA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.04, ALogP 2.82, HBA 8, HBD 1, PSA 63.66, QED 0.6
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2cc(C)c(C)cc2C)n1
InChIKey: YCMAPLMAEQZHAF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.59, ALogP 5.55, HBA 6, HBD 3, PSA 74.79, QED 0.3
Compound (SMILES): COCC(=O)Nc1cccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)c1
InChIKey: DUKQANVDFSQRCF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.4, ALogP 3.16, HBA 6, HBD 3, PSA 121.26, QED 0.63
Compound (SMILES): CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
InChIKey: JNXKJSSQRBLMFI-DLBZAZTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.23, ALogP 4.55, HBA 4, HBD 2, PSA 56.06, QED 0.85
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.9, ALogP 3.19, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc3c(c2)OCO3)n1
InChIKey: DTCAUEXDOPXMBP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.52, ALogP 4.35, HBA 8, HBD 3, PSA 93.25, QED 0.34
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: LYHOCELDLSUJRM-YKYPMOCKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 832.95, ALogP 3.76, HBA 14, HBD 4, PSA 218.19, QED 0.15
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: RNEIVUJDZFEHCS-LDQBKUDJSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 846.97, ALogP 4.15, HBA 14, HBD 4, PSA 218.19, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: IOFHCVGMHADWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 564.73, ALogP 3.69, HBA 8, HBD 0, PSA 102.45, QED 0.45
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)C[C@H]1C(=O)O
InChIKey: ICAMBIYMRRKHEJ-YUYNGSOASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 692.81, ALogP 7.49, HBA 6, HBD 2, PSA 133.68, QED 0.12
Compound (SMILES): CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: NFXWMRPSLAAALF-WGIJSWKSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(OC)[C@]2(O)CC1
InChIKey: DPQLTVMQIFRVGZ-FJZFTCFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards human Endothelin A receptor
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.32, ALogP 1.48, HBA 5, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: UJVJESYKEHAJNS-GJYYWCKTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards rabbit Endothelin A receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.47, ALogP 2.88, HBA 5, HBD 2, PSA 75.99, QED 0.35
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: BIBMODCOJDZAGU-ROOWPLTDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards rabbit Endothelin A receptor
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 388.5, ALogP 3.44, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): CCCc1cc2c3c(N)nc(N)nc3ccc2n1CC
InChIKey: KILCZWIPJDHLKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 269.35, ALogP 2.72, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)CC(F)(F)F)c2=O)C1O
InChIKey: QZQQGWLVAUEZSU-DIMJTDRSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 558.58, ALogP 0.73, HBA 7, HBD 5, PSA 170.61, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O
InChIKey: RSMCTJCDYYJLAI-XADRRFQNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.66, ALogP 1.23, HBA 7, HBD 5, PSA 170.61, QED 0.2
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)CC1
InChIKey: VOXUGQBSDOYPIT-XSWSBQJESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards human Endothelin A receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.29, ALogP 0.83, HBA 5, HBD 2, PSA 75.99, QED 0.34
Compound (SMILES): CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: WXIVYIYCEBUEHL-RTQGILJWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1221.34
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.93, ALogP 1.77, HBA 7, HBD 2, PSA 138.17, QED 0.46
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccccc3Cl)ccc21
InChIKey: MMXCRHIOXQKQPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.93, ALogP 5.32, HBA 5, HBD 1, PSA 55.61, QED 0.43
Compound (SMILES): CC1CCCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)C1
InChIKey: KDTXPLWOUMFWJY-SPHRIPSTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.54, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2C2CCCCC2)cc1
InChIKey: BHVXETHPFFMEKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 314.45, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): CNC(=N)Nc1ccc(OCc2ccccc2)c(-c2ccc(OC)cc2)c1
InChIKey: BSFIJQQABLASDL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 361.45, ALogP 4.51, HBA 3, HBD 3, PSA 66.37, QED 0.45
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2cccc(F)c2)c1
InChIKey: HUPITZRXXVSSLK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 4.43, HBA 2, HBD 2, PSA 59.64, QED 0.53
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(OC(F)(F)F)c3)ccc21
InChIKey: FYXYFFJEYBXPSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.48, ALogP 5.56, HBA 6, HBD 1, PSA 64.84, QED 0.37
Compound (SMILES): CC(C)(O)c1scc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VHLXBWNRMXOHLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.5, ALogP 4.85, HBA 4, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CNC(=N)Nc1ccc(OCc2ccccc2)c(-c2cccc(OC)c2)c1
InChIKey: VYPOCIRKSIXPQK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.45, ALogP 4.51, HBA 3, HBD 3, PSA 66.37, QED 0.45
Compound (SMILES): Nc1nc(N)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: JVKOZIXIYHORFY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: In vitro inhibitory concentration against beef liver dihydrofolate reductase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.48, ALogP 0.91, HBA 8, HBD 6, PSA 193.55, QED 0.32
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccc(Cl)cc3)ccc21
InChIKey: KWZOOGGJLGXGMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.93, ALogP 5.32, HBA 5, HBD 1, PSA 55.61, QED 0.43
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: JNINEXBQGLJCOP-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 590.76, ALogP 1.86, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(I)c1c2C(=O)O
InChIKey: DOGWPQDKBIDXMT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.26, ALogP 2.38, HBA 7, HBD 2, PSA 118.72, QED 0.31
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(I)cc1c2C(=O)O
InChIKey: YYDNFDQASZNQGJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.26, ALogP 2.38, HBA 7, HBD 2, PSA 118.72, QED 0.31
Compound (SMILES): C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc3ccccc3s1)CS2.Cl
InChIKey: LMOWBGJTLGVVCZ-ZWFSMFBFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 683.78, ALogP 4.82, HBA 8, HBD 3, PSA 156.66, QED 0.1
Compound (SMILES): C=CCSSCC=C
InChIKey: PFRGXCVKLLPLIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 146.28, ALogP 2.74, HBA 2, HBD 0, PSA 0, QED 0.33
Compound (SMILES): NC(CSSCC(N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c[nH]cn3)ccc21
InChIKey: NXKXPZFFTPWWDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 2.23, HBA 4, HBD 1, PSA 55.61, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: CTXABLDXCRFKKK-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 540.79, ALogP 3.15, HBA 5, HBD 5, PSA 136.63, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCCCC(=O)O
InChIKey: MLKHRNAWGXGMII-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 569.75, ALogP 3.97, HBA 5, HBD 4, PSA 132.77, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCCC(=O)O
InChIKey: FHLMWTMLXWIZIG-LOSJGSFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 555.72, ALogP 3.58, HBA 5, HBD 4, PSA 132.77, QED 0.28
Compound (SMILES): CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: FOQFTNGVLMVBTQ-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.53, ALogP 2.02, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3ccc(F)cc3)ccc21
InChIKey: XGHYIUNGUIHVAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.4, ALogP 4.04, HBA 4, HBD 1, PSA 55.61, QED 0.6
Compound (SMILES): CN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
InChIKey: MSMKXTDICUENQM-JKSUJKDBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.21, ALogP 4.16, HBA 4, HBD 2, PSA 56.06, QED 0.87
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIKey: WUXORFQPVDBBOK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 507.59, ALogP 6.83, HBA 8, HBD 3, PSA 96.91, QED 0.14
Compound (SMILES): Clc1ccc(N2CCN(c3nc(N/N=C/c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: AFJVFCHSZHYLIA-OVVQPSECSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478, ALogP 2.71, HBA 9, HBD 2, PSA 84.81, QED 0.41
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2ccccc2n(C)c1=O
InChIKey: ICYFYZKFVKFCTP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.32, ALogP 1.04, HBA 6, HBD 0, PSA 70.3, QED 0.77
Compound (SMILES): CCCCCCCn1c(=O)c2nsnc2n(C)c1=O
InChIKey: UDRIBVJSKTWRAU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 282.37, ALogP 1.52, HBA 7, HBD 0, PSA 69.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KVNYSYUUCAMQCO-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 432.95, ALogP 4.77, HBA 3, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1cc(CC2c3cc(O)c(O)cc3CCN2CCc2ccccc2)cc(OC)c1OC
InChIKey: DOKVQAIXMDCDFS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 449.55, ALogP 4.51, HBA 6, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)CC1
InChIKey: IEVBPESGQHWAHK-DBZPTAEOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity towards human Endothelin A receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 264.28, ALogP 1.04, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIKey: XIMNZXWVJOZOQW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.31, ALogP 2.14, HBA 6, HBD 4, PSA 115.86, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)CO
InChIKey: IPVYNYWIRWMRHH-PISNEZEASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.56, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCn1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: NNNLFGJHIHGHAH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 269.35, ALogP 2.89, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: DPTZOOXIEWHODB-CMFMVBRPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards rabbit Endothelin B receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.49, ALogP 3.65, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): [O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21
InChIKey: YBWDUITZTBDOIB-ZRDIBKRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): COc1ccc(C2C3CCC(CC3)C2CN)cc1
InChIKey: UHORERNNJNTEOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.37, ALogP 3.17, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as increase in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): N[C@H](c1ccc(O)cc1Cl)[C@@H](N)c1ccc(O)cc1Cl
InChIKey: FLWHMEPBYLAJEI-OKILXGFUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.18, ALogP 3.1, HBA 4, HBD 4, PSA 92.5, QED 0.7
Compound (SMILES): CCC1CCCCN1CCC[C@@H]1[C@H]2CCCC[C@@H]2C[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIKey: WZYQNTPWCRAGPJ-XPGAHIJWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.57, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O
InChIKey: BRQHOFBHPKKIHA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 1, PSA 92.44, QED 0.67
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: WIMAUEHWGLTHAB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.63, ALogP 6.2, HBA 7, HBD 3, PSA 84.02, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIKey: HLFOKHOTHSEMFU-OJDZSJEKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 656.83, ALogP 4.51, HBA 6, HBD 4, PSA 137.7, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2C2=CCCCC2)cc1
InChIKey: MCTHHGHLYCCDGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 312.43, ALogP 4.71, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(F)cc32)C1=O
InChIKey: BEOUZOQTTSXGRW-RBNQXFGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.36, ALogP 1.24, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2cc(Cl)ccc2O)nc1N.[Na+]
InChIKey: TWKXUQVOKUFDFE-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 466.88, ALogP 3.39, HBA 7, HBD 5, PSA 169.56, QED 0.35
Compound (SMILES): CC(C)(O)c1scc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: CFXPKVMPMGGWHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.5, ALogP 4.85, HBA 4, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2cc(F)ccc2O)nc1N.[Na+]
InChIKey: IMLCPUNWFQIZRL-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.43, ALogP 2.88, HBA 7, HBD 5, PSA 169.56, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2snnc2-c2ccc(F)cc2)cc1
InChIKey: TZDYLQXXQBGTKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 3.41, HBA 5, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cccn1C
InChIKey: DCRKDHSIGPCQFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 246.28, ALogP 2.44, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)NCc1cccc(F)c1
InChIKey: MHBZUKLIQINFCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1c(Cl)cccc1N2
InChIKey: UTCXKRXHURSMMU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 322.8, ALogP 2.42, HBA 5, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIKey: FTNKTGJCALFVLR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.34, ALogP 1.91, HBA 5, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): C[C@@H]1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CCN1
InChIKey: OFAPIFLQCMZNOL-OUIJSLBESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.53, ALogP 3.06, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): C/N=C(\N)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: HAVMQMAZZDYTSN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.44, ALogP 4.2, HBA 3, HBD 2, PSA 68.87, QED 0.49
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SJQRUFNZKBQQEK-LTGZKZEYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.56, ALogP 4.66, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CTROPGQRZRACJN-DEOBGGBKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 918.11, ALogP 5.59, HBA 8, HBD 8, PSA 229.13, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)c1cnc(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDRNTMYWSLWQRY-ZYOJSRJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 962.19, ALogP 5.57, HBA 9, HBD 8, PSA 233.06, QED 0.04
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O
InChIKey: AJHOFCFEXQXDCD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.42, ALogP 4.79, HBA 6, HBD 1, PSA 105.58, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCCC1C(=O)O
InChIKey: IAVPOQNSQQEGQF-ZWDXQAFOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 636.69, ALogP 2.53, HBA 7, HBD 3, PSA 162.42, QED 0.31
Compound (SMILES): CC(NC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIKey: BLUGNPYFZODMLT-BOWFFMLLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 610.66, ALogP 2.05, HBA 7, HBD 4, PSA 171.21, QED 0.26
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)cc5[nH]4)CC3=O)ccc12
InChIKey: IZOICTLWHVVKJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.9, ALogP 3.19, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3ccccc3-c3ccc(S(C)(=O)=O)cc3)ccc2c1
InChIKey: XXDOPGKXPHCMNX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.49, ALogP 5.59, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3ccccc3cc2-c2ccccc2)cc1
InChIKey: FBDKUMTZJSNAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 358.46, ALogP 5.58, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IIJUTELNUBJEAD-VPEJRRDMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1277.43
Compound (SMILES): CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nsnc21
InChIKey: BQTWQXROTHEKOD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.38, ALogP 0.77, HBA 9, HBD 0, PSA 96.08, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: FYKLEAMVFXMBBT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.44, HBA 5, HBD 3, PSA 95.63, QED 0.46
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced channel currents treated extracellularly after 60 secs by whole cell patch clamp electrophysiology method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.42, ALogP 4.77, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(C)(C)NCCCON=C(C1CC1)C1CC1
InChIKey: PTCDWXYOVBUXJK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 238.38, ALogP 2.96, HBA 3, HBD 1, PSA 33.62, QED 0.42
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc(I)c1O
InChIKey: XUSUIFNUXREJGS-VWLOTQADSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was evaluated for the inhibition of binding of [125I]-CGP 42112A to AT2 receptor
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 607.45, ALogP 4.72, HBA 5, HBD 2, PSA 95.66, QED 0.31
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SPWGJUOMJHFGMM-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]c(Sc5ccccc5)c(c34)C[C@H]2N(C)C1
InChIKey: WHESDEUHYUCCMI-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.5, ALogP 5.22, HBA 2, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2cncs2)ccc1C#N)C(=O)O
InChIKey: MQYKDBKACVNCHW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.43, ALogP 4.11, HBA 6, HBD 1, PSA 92.44, QED 0.66
Compound (SMILES): CC(C)CC(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(C)C)C(C)C
InChIKey: JVBPNHQVVSXGIC-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.66, ALogP 1.48, HBA 5, HBD 5, PSA 136.63, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)cc1
InChIKey: QJRTVZFPEDJWOS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.53, ALogP 4.63, HBA 7, HBD 3, PSA 84.02, QED 0.33
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SC1CCCCC1
InChIKey: JBSXNEBMJZBGCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.51, ALogP 5.92, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(SC1CCCCC1)c1ccccc1
InChIKey: OYVHBONMEZFWCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.52, ALogP 6.17, HBA 4, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): Clc1ccc(N2CCN(c3nc(Cc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: YOETWEQQTQCZDA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.99, ALogP 2.85, HBA 7, HBD 1, PSA 60.42, QED 0.64
Compound (SMILES): CN(C)C(=O)Oc1cccnc1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: HZBZOQXOPJJRLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity against Acetylcholinesterase (AChE)
Measurement: Ki = 38800.1 nM (pChEMBL 4.409999847412109)
Descriptors: MW 404.47, ALogP 4.19, HBA 5, HBD 0, PSA 68.73, QED 0.58
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccccc3)ccc21
InChIKey: BGHIDCKSJFHXNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.48, ALogP 4.66, HBA 5, HBD 1, PSA 55.61, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(C(=O)O)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: PBPYZTGBOYPNII-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 733.79, ALogP 2.15, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: YDLUHDHFPHDSPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.26, ALogP 4.63, HBA 2, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: BTDKIISXXJHMST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22