lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory potency against CD45 Phosphatase
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: LJFRBCQBJFKUBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 302.34, ALogP 3.53, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: MVHJGGYPZDDBQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MVJGXHDGHVCSQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 496.55, ALogP 5.12, HBA 10, HBD 2, PSA 150.51, QED 0.2
Compound (SMILES): COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: IILIVCVVZSPCRP-QHERXFFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.44, ALogP 2.58, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): O=C(NCCN1CCCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: ALTXCOPWMUDTBZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.73, ALogP 5.98, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: UCNDRGGJCFHDEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.7, ALogP 5.59, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: DDDKWJJIQKFHHH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.69, ALogP 5.36, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): c1ccc(CCNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: CYSDHZJPDQKSJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.45, ALogP 5.23, HBA 4, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: JONYPUKQVRMTRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 437.52, ALogP 4.32, HBA 9, HBD 2, PSA 126.72, QED 0.27
Compound (SMILES): COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: OTEUCXIVYSDXSR-GKCIPKSASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 327.42, ALogP 2.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1CC[C@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-AGRHKRQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COC(=O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3C)cc1)c1ccccc1C2
InChIKey: LCAJHIWAYHQYBE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.63, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-VMDGZTHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@H](O)CC[C@@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-OLQIXAPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCC4)CC3)Cc3ccccc32)cc1
InChIKey: MVPFSLAMRFZZRY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 594.73, ALogP 5.9, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2C(=O)CC[C@H]3C1
InChIKey: FYULEOKOSVDLQX-HNHYXYPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 273.33, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(Nc3ccccc3)nc21
InChIKey: FQUIMIMTKNYGHC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: ALESBZWZJZPACS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.41, ALogP 3.96, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: YCHYFHOSGQABSW-MUMRKEEXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 170.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZKUIGFKRPUCRRC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.45, ALogP 6.37, HBA 6, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): COc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DFRMPGWCYUTILD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CCCN(CCC)C1CCc2cc(OC)ccc2C1
InChIKey: SMAYDEMZELAUEB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells.
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FGYHKGHRFWZNFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: NIMADOZRRAVFFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(N)nc21
InChIKey: XGSBUYIMMOCYTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)cc1
InChIKey: GVDMYBWNSNCDMN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 511.45, ALogP 7.16, HBA 6, HBD 2, PSA 70.51, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2ncccc2C1
InChIKey: YEYNJASJMPEAEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells.
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 232.37, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)ccc2C1
InChIKey: QDXLLGQCGFUDMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 247.39, ALogP 2.64, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: WHPSRWXDXFWLHF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.4, ALogP 5.53, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GUSIEDDJDIMRDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.47, ALogP 3.54, HBA 9, HBD 2, PSA 126.72, QED 0.33
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YXBRWTPSYYDWIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.53, ALogP 5.39, HBA 9, HBD 2, PSA 126.72, QED 0.2
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: IBNAPGSCYPCZRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BDZ1 from CCK2R (unknown origin) expressed in CHO cells
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: CNGQSMFIQRDDKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.37, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: KUZDNSHRAHWGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 336.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CCCN(CCC)C1CCc2nc(OC)ccc2C1
InChIKey: CQPLSAHLVMGWEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.4, ALogP 3.07, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)sc2C1
InChIKey: ABRFKTAFRQVZBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 253.41, ALogP 2.7, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN(CCC)C1CCc2n[nH]cc2C1
InChIKey: GLKCCTUKWPNZKT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 221.35, ALogP 2.39, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YCFVMRRJBBQZHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.63, ALogP 3.64, HBA 11, HBD 2, PSA 139.19, QED 0.2
Compound (SMILES): N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: WHTUEKIFAXDIRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): Ic1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: LZMIVAWAFVXKJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.25, ALogP 3.93, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: ZXWMHVSJDRFKHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.57, ALogP 5.12, HBA 9, HBD 2, PSA 126.72, QED 0.19
Compound (SMILES): C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LGKGAIBCFWVOCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.47, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1
InChIKey: JTHXHSNJAJMWTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: NMIVJPRSJCLQCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LFSPBUWIBYIALD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.56, ALogP 3.48, HBA 10, HBD 2, PSA 129.96, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GAUFCDPHSYEFLM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.67, ALogP 5.34, HBA 5, HBD 2, PSA 111.29, QED 0.27
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GXKOKBLWYHLOTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.54, ALogP 5.25, HBA 9, HBD 2, PSA 126.72, QED 0.21
Compound (SMILES): CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FXEKYXNHJDVDPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.52, ALogP 4.31, HBA 10, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): O=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: DYCKCLZHSRKOSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BUGYAANIQPCORQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZDVPZVBAWYNOOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: YOKSFKATMBKCHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: QCDZPARUOUZGLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.42, ALogP 3.74, HBA 7, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1
InChIKey: ASGPPKHUWWRTLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): c1ccc(CN2CCC(n3cccc3)CC2)cc1
InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 240.35, ALogP 3.33, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NMLMUNQQEDDASM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.45, ALogP 4.13, HBA 7, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-FDARSICLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory potency against CD45 Phosphatase
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CCN(CC)CCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: DHTNVMBSGAPRGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CN1CCN(CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: IARQDYQVYMTLQW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.46, ALogP 4.74, HBA 6, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): CN1CCN(CCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1
InChIKey: LXTVIIYXNZBKDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.44, ALogP 4.35, HBA 6, HBD 1, PSA 53.4, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)cc21
InChIKey: DFQSOVLJNOFZAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc31)C2N
InChIKey: JMUFDGSVPLYBAQ-ZHDDOTHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 was determined
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.41, ALogP 2.82, HBA 3, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: JIWKGVSQHHRNDQ-NOZJJQNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 was determined
Measurement: Ki = 4507 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.33, ALogP 2.58, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UZGZLCVPKWOCDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.19, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro acetyl cholinesterase (AChE-I) inhibitory activity to determine its ability to reverse the cholinergic deficit characteristic of AD
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): CN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: PQZDDSNPXGLODE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.51, ALogP 5.67, HBA 7, HBD 1, PSA 62.63, QED 0.28
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: OOKXWTMZQKFFDB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.7, ALogP 6.01, HBA 4, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): CN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: OJWPICIEUSPJKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.48, ALogP 5.28, HBA 7, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COC1=CC(=O)c2ccccc2C1=O
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 188.18, ALogP 1.6, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-WKMIMHNDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound concentration that cause 50% inhibition of pig liver oxidosqualene cyclase (OSC) was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: XQYMFZQDLBHUEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 495.41, ALogP 6.13, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)cc21
InChIKey: GWHOPAUAFXUMEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 481.38, ALogP 5.49, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: GMKQAXFNIGTRDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.43, ALogP 5.4, HBA 6, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: YNJHXPKZSMEYTQ-VXGBXAGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 was determined
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.37, ALogP 2.28, HBA 3, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity against mouse muscarinic acetylcholine receptor M1 using cerebral cortex and [3H]pirenzepine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LAFTTYMJFZRMQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.42, ALogP 3.64, HBA 8, HBD 1, PSA 114.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: NEZXWTGSAGKVIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Inhibition of [3H]pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 71.55, QED 0.42
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: JKSJVFXGQAODGT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.48, ALogP 6.76, HBA 6, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CCN(CC)CCCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: YRRHAVKHTFWTLV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.44, ALogP 5.83, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human OATP1B1-mediated [3H]estrone 3-sulfate at after 5 mins by Dixon plot method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 1013.5 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in human whole blood
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human OATP1B3-mediated [3H]CCK-8 after 5 mins by Dixon plot method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 644.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55