lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)N(C)CCN(C)C)C(C)C)nnc12
InChIKey: MANLQMSVKREPRE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 725.98, ALogP 5.36, HBA 10, HBD 2, PSA 141.74, QED 0.14
Compound (SMILES): CCCCN(C)C(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIKey: NRFWVRGKWGXAIV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 710.97, ALogP 6.6, HBA 9, HBD 2, PSA 138.5, QED 0.12
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCCCO)C(C)C)nnc12
InChIKey: HNAYFFARTYTQQH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 712.94, ALogP 5.23, HBA 10, HBD 4, PSA 167.52, QED 0.1
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN3CCNCC3)C(C)C)nnc12
InChIKey: NAKCUPOFVUSMGI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 753.01, ALogP 4.36, HBA 11, HBD 4, PSA 162.56, QED 0.11
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCCCN1CCOCC1)NO
InChIKey: ARCVMPXMLFTEBX-PXJZQJOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 650.26, ALogP 3.36, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCN2CCOCC2)cc1
InChIKey: DGXRLXMZJHBYOU-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 601.79, ALogP 2.24, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCc1ccc(S(=O)(=O)O)cc1)NO
InChIKey: LDNUXKXHGIVDIF-PXJZQJOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 658.82, ALogP 3.09, HBA 7, HBD 6, PSA 191, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)CO)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: FJBWPFYJZPRHTJ-ZRBLBEILSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 564.62, ALogP 1.43, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)CCO)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: RXGKHASDTSRLCD-VXNXHJTFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.65, ALogP 1.48, HBA 6, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: NRSLUZRAZJCLGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 474.69, ALogP 6.68, HBA 6, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCCc1c(OCc2cccc(NC(=O)CC(=O)OC)c2)ccc(C(C)=O)c1O
InChIKey: UPPFZVZMUCBHBR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.44, ALogP 3.63, HBA 6, HBD 2, PSA 101.93, QED 0.38
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: FWXCUAOXNVYRPG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.28, QED 0.79
Compound (SMILES): COC(=O)CC(=O)N(C)c1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: TYTLGAFQFPKXAW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.39, ALogP 2.7, HBA 6, HBD 1, PSA 93.14, QED 0.46
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: LFTREMITAMVRHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 38560 nM (pChEMBL 4.409999847412109)
Descriptors: MW 387.41, ALogP 3.89, HBA 5, HBD 1, PSA 81.7, QED 0.52
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccoc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: MQPPCPQKQLANLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 458.62, ALogP 6.21, HBA 6, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccco3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: JNNICCXZYOQLJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 458.62, ALogP 6.21, HBA 6, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JFVHZRLINAKREN-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.42, ALogP 1.87, HBA 5, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC
InChIKey: AOLOMULCAJQEIG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in presence of NADP+ by spectrofluorometeric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(C(=O)NC(C)(C)C)N(C(=O)CC1OC(COc2ccccc2)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: DAXOBNVNKILECA-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 554.59, ALogP -0.24, HBA 9, HBD 6, PSA 203.16, QED 0.2
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: DAMUFYPHDRVCNP-MOPGFXCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 388.51, ALogP 3.04, HBA 3, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): CC(C(=O)NCCc1ccccc1)N(C(=O)CC1OC(COc2ccccc2)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: FYGPIJHDYHLBFA-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 602.64, ALogP 0.2, HBA 9, HBD 6, PSA 203.16, QED 0.16
Compound (SMILES): CC(C)C[C@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O
InChIKey: IUBISCMSFNLVRV-LUKWVAJMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.62, ALogP 3.11, HBA 5, HBD 3, PSA 95.94, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(C)(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: HQTDYCVNQZFEOV-ZRBLBEILSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 548.62, ALogP 2.11, HBA 5, HBD 5, PSA 167.69, QED 0.28
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN(C)C)C(C)C)nnc12
InChIKey: AYLQFSBXZTZHLQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 711.96, ALogP 5.02, HBA 10, HBD 3, PSA 150.53, QED 0.13
Compound (SMILES): COC(=O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: ZAYGCPGBYLINSH-VWNXMTODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 595.14, ALogP 2.82, HBA 7, HBD 5, PSA 162.93, QED 0.11
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: YGJCNDHMYMIUBJ-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.67, ALogP 5.35, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VMWJYELDLWZZHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.68, ALogP 6.63, HBA 5, HBD 3, PSA 70.07, QED 0.27
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCC3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: QOUWDLUZAPEABX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.65, ALogP 5.95, HBA 6, HBD 2, PSA 75.99, QED 0.52
Compound (SMILES): CCCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: AEOGPKLNXHHMSN-LQLVQKTKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 680.71, ALogP 5.06, HBA 5, HBD 5, PSA 143.63, QED 0.18
Compound (SMILES): CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LZBDEPUGFFURHL-JIJGDNSHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: HAWAUWMOUCWAIP-GXVKRBOLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): COc1c(C(C)O)c(OCc2ccc(COc3c(C(C)O)c(OC)c4occc4c3OC)cc2)c(OC)c2occc12
InChIKey: IVJYVKWMCBYSQY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.61, ALogP 6.48, HBA 10, HBD 2, PSA 122.12, QED 0.17
Compound (SMILES): O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)NO
InChIKey: DBBYZCJEUFNBQJ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.36, ALogP 2.1, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): Cc1nccn1CC#CCN1CCCC1=O
InChIKey: KWBBYHOSQKDRRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.27, ALogP 0.82, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CCCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: WVZZALQGSXSJLB-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.39, ALogP 2.3, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: UNLFOWWEZQHCHX-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 271.34, ALogP 1.52, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3c[nH]cn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: FSUKZRKFYMKCBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.62, ALogP 5.34, HBA 6, HBD 3, PSA 95.44, QED 0.52
Compound (SMILES): COC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: ADPOIGHWWBZZFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.33, ALogP 2.72, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIKey: GQJCXKMJIUKWSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.38, ALogP 3.5, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: FATGGDUQYMCXMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 32670 nM (pChEMBL 4.489999771118164)
Descriptors: MW 385.42, ALogP 3.46, HBA 6, HBD 2, PSA 101.93, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): O=C(NC1CCC(C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1
InChIKey: KKAXWZXIYUIQCI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.49, ALogP 4.51, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WQJGOAVTBXSUMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.7, ALogP 7.02, HBA 5, HBD 3, PSA 70.07, QED 0.24
Compound (SMILES): CCCCCCC(CC(=O)O)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: ASDFSRLSQAJCEU-ZVAWYAOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.55, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)NO
InChIKey: SXXYGGYNEUHILZ-ANYOKISRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 463.56, ALogP 1.17, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIKey: BAEVWIQCZILKBE-WSDLNYQXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.45, ALogP 3.38, HBA 3, HBD 3, PSA 87.79, QED 0.3
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: LHDKIFNIDVFSRF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.2, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: QTEZLPKXQWGAMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 2.71, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): COc1c(C(C)=O)c(OCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: AUKUPAXRGSOSJP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 540.57, ALogP 6.25, HBA 10, HBD 0, PSA 115.8, QED 0.13
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)O
InChIKey: FBSRGDLMHOPCIT-ANYOKISRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.54, ALogP 1.75, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(CCC3CCCC3)[nH]c2n(CCC)c1=O
InChIKey: XDXFDEGQNYJDAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 332.45, ALogP 2.83, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCC1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(=O)CSCC[C@@H](OC)C[C@@H](C)CC(=O)N1C
InChIKey: ZUGBMTDKMBYHLL-USWWVJNVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FK506 binding protein 12 was determined
Measurement: Kd = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 673.92, ALogP 4.91, HBA 9, HBD 0, PSA 123.18, QED 0.31
Compound (SMILES): COC1=CC(=O)c2c(c(CO)c(C)n2C)C1=O
InChIKey: OGNGGVGRGMBLMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 0.74, HBA 5, HBD 1, PSA 68.53, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: ALBSDLFXZHITIK-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.41, ALogP 2.02, HBA 7, HBD 2, PSA 111.23, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1cccc(F)c1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: RPNGFLLEKVAIHJ-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WQBGDXSBXSZKTO-BDCODIICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCc1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: XHEAYBYFKCHLAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 371.43, ALogP 3.73, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: NOHRDMKATYRIJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.5, ALogP 4.54, HBA 6, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c2c1OCC2
InChIKey: ZWGHMAYSIBSWSW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.36, ALogP 3.16, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): COC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: WHWAIHZFCGAMMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.34, ALogP 2.29, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: JELXSVCIFBWVGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.41, ALogP 3.34, HBA 5, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): CCC1(N)C(=O)N2C(Cc3ccccc3)C=CC(C(=O)NC(CCCCN)C(=O)C(N)=O)N2C1=O
InChIKey: HCCBFHWVJLYTSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.56, ALogP -1.1, HBA 7, HBD 4, PSA 181.92, QED 0.13
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC
InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)Cc1cccc2ccccc12
InChIKey: APPHLBSAPFGYEX-NKSNMKHQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1027.24
Compound (SMILES): O=c1ccc2c([nH]1)CCCC2NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ROTFGKJJMRTWBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 500.73, ALogP 7, HBA 4, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): O=C(O)C1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1
InChIKey: RYSSROKKXVCTLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.52, ALogP 4.9, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LNKVMRUZWGLRSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 651.76, ALogP 5.89, HBA 8, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LEMPHOJARYISJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 637.73, ALogP 5.55, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ARHOSTGQGGKVFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 671.75, ALogP 5.92, HBA 9, HBD 2, PSA 149.35, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1
InChIKey: GDHDKBHKLQDVFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 665.74, ALogP 4.89, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1
InChIKey: WSQWAMGRHJQANC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3scnc3C(C)C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: ZLZGIYAFITZTMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.76, ALogP 7.2, HBA 7, HBD 2, PSA 79.65, QED 0.39
Compound (SMILES): CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: BKIUXVNODWIVQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.52, ALogP 4.93, HBA 6, HBD 1, PSA 90.93, QED 0.27
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: ZMDNZHAORHAAFW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.39, ALogP 3.07, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIKey: DOBJOTDRYIQQFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.36, ALogP 2.68, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCCc3ccccc3)CC2)cc1
InChIKey: YIJZYCCZJBIVGQ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.55, ALogP 2.16, HBA 3, HBD 5, PSA 126.58, QED 0.26
Compound (SMILES): COc1c(C(=O)CCc2ccccc2)c(O)c(OC)c2occc12
InChIKey: YWLXLGYDCWALHP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.35, ALogP 3.97, HBA 5, HBD 1, PSA 68.9, QED 0.69
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)c(O)c(OC)c2occc12
InChIKey: YUHVWUKXIRHANR-CMDGGOBGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.33, ALogP 4.05, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): O=C1NCN(c2ccccc2F)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: TYKQGBBMCQQQOM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: UWNUJPINKMRKKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
InChIKey: JJSYXNQGLHBRRK-UHFFFAOYSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Inhibitory activity against ryanodine receptor from rabbit muscle preparation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.55, ALogP -0.19, HBA 9, HBD 7, PSA 172.7, QED 0.28
Compound (SMILES): COc1ccc(C2(OCCN3CCCC(C(=O)O)C3)c3ccccc3-c3ccccc32)cc1
InChIKey: PDWYUQWCERDHRZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 443.54, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): O=C(O)C1CCCN(CCOC2(c3ccccc3)c3ccccc3-c3ccccc32)C1
InChIKey: LHKRFOVRKWCSPL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.52, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: PNOAVGXEWQIVLB-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 542.66, ALogP 4.93, HBA 3, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O
InChIKey: VZPASGPLDDVYCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(C)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: YZKBLJHHYZDROJ-BDCODIICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Br)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: BOXSOXSFZRZIAF-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 627.56, ALogP 6.34, HBA 3, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ncsc3C(C)C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: NDTCITREMDWTMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 517.76, ALogP 7.2, HBA 7, HBD 2, PSA 79.65, QED 0.39
Compound (SMILES): CC(=O)N(C)CC#CCN(C)C
InChIKey: FPUURHVXHFAVKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 168.24, ALogP 0.03, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3csc(C(C)C)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: IJBXUSMBOLFYLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.76, ALogP 7.2, HBA 7, HBD 2, PSA 79.65, QED 0.39
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: DDCUEFRQMQCTOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 693.84, ALogP 6.93, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WXGFWVAZGIOWBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 693.8, ALogP 5.53, HBA 9, HBD 2, PSA 148.93, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIKey: FGANAMNQPWLOIG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 423.52, ALogP 1.77, HBA 3, HBD 5, PSA 126.58, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: IEZHNBSSJDTKIY-OUKQBFOZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.44, ALogP 3.23, HBA 6, HBD 1, PSA 115.61, QED 0.45
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC
InChIKey: MQBFFYQCZCKSBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cc(-c5ccc(F)cc5)ccn4)CC3)c2o1
InChIKey: ZSXXBLKRPFMPGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)c2o1
InChIKey: ZPYBYTJAEKTXBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.45, ALogP 3.92, HBA 6, HBD 1, PSA 65.63, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A from peripheral blood mononuclear cells
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: WODMQPQPAYKMLD-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 Uracil-DNA glycosylase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.42, ALogP 4.53, HBA 5, HBD 3, PSA 78.27, QED 0.59
Compound (SMILES): CCCCCCCCOc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: JYBCJFQFQHAIPG-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 Uracil-DNA glycosylase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.42, ALogP 4.37, HBA 6, HBD 3, PSA 87.5, QED 0.56
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: RGVQQWBCJAHMTA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 663.77, ALogP 5.9, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RJDSAKRTODCGAU-DGPALRBDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 671.86, ALogP 2.8, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: NGMNLVMLTVTIKU-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 650.22, ALogP 2.5, HBA 7, HBD 5, PSA 166.17, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
InChIKey: NFSSFGJGSUAWLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: BHQGHWWROTWESK-NTCAYCPXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.52, ALogP 2.96, HBA 8, HBD 2, PSA 153.94, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C(\C)[N+](=O)[O-])cc2OC)cc1
InChIKey: DOKRANQLTWADFN-ZRDIBKRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.42, ALogP 2.46, HBA 7, HBD 1, PSA 124.84, QED 0.43
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)ccc1O
InChIKey: UBZBPKARIHPOEC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCN)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WGMSKBKPYGRORT-HSYSVOPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.76, ALogP 4.19, HBA 4, HBD 3, PSA 111.53, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OCC=C(C)C)cc12
InChIKey: BSTFUTCMSPDNRH-ZVHZXABRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.49, ALogP 3.94, HBA 3, HBD 3, PSA 87.79, QED 0.21
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4ccnc(-c5ccc(F)cc5)c4)CC3)c2o1
InChIKey: OPIFKCUXRNZZDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccc(F)cc5)n4)CC3)c2o1
InChIKey: XEPWZALNKJXYKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccsc5)c4)CC3)c2o1
InChIKey: KTDGVFIKKDUXFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.5, ALogP 4.58, HBA 6, HBD 1, PSA 52.74, QED 0.55