lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCC(CCc2ccccc2)C1
InChIKey: OWHQGUFRPCWXJH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.29, ALogP 2.42, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#CN1CCCC(CCc2ccccc2)C1
InChIKey: DGBNMHOKWPUFOV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.31, ALogP 2.81, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-JTQLQIEISA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(F)cc2)C1
InChIKey: MWHXRJQRAIXADX-LLVKDONJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.25, ALogP 1.11, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)Nc2ccccc2)C1
InChIKey: ORYZNHBPJFZGJG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 68.16, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: XCTNQGKKNUPDFM-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.21, ALogP 1.28, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: SRQKADSCZJGWOI-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.36, ALogP 0.54, HBA 6, HBD 1, PSA 91.66, QED 0.8
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1
InChIKey: MPJZWOZVGUFRSZ-SECBINFHSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 < 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.1, ALogP 2.05, HBA 4, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): O=CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: ZWRWGKYOVIYWBQ-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.21, ALogP 0.96, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: DCDJYOKHGSLWKA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.31, ALogP 2.74, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-MWLCHTKSSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-GHMZBOCLSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-GXSJLCMTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-WDEREUQCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIKey: XOGLUHPWGGYHRM-WCBMZHEXSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.13, ALogP 2.43, HBA 4, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(Cl)cc2)c(Cl)c1
InChIKey: COGYAXFYJYPHMB-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.3, ALogP 5.54, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Clc1ccc(Nc2ncc(-c3ncc4n3CCCC4)cc2Cl)cc1
InChIKey: VWPKCLDSEUHBJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.26, ALogP 5.33, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cn(C)c(-c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)n1
InChIKey: GXRSOTZPZCTLQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.22, ALogP 4.84, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): CCCn1cc(C)nc1-c1cnc(Nc2ccc(Cl)cc2)c(Cl)c1
InChIKey: DGGVSYPBSIIZRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.28, ALogP 5.71, HBA 4, HBD 1, PSA 42.74, QED 0.63
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)nc(C)c1C
InChIKey: MHNVIGLBIPNJGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.3, ALogP 6.02, HBA 4, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)nc2ccccc21
InChIKey: SQNMRYKNNMMHDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.31, ALogP 6.56, HBA 4, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2ccccc21
InChIKey: WEGQZOQLVXNSEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.88, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2ccccc21
InChIKey: WPZQETQSLKKRKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.85, ALogP 5.22, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CCCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2ccccc21
InChIKey: SQDRYTCIPUCPHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.91, ALogP 6, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UQSFUQLWOVFBKX-CZDOKNLBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIKey: SZUHDKKQQZPOGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)ccnc3c2)cc1
InChIKey: SVXAZCILJKAYBJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)cnc3c2)cc1
InChIKey: GGUUMPOAWHDGTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
InChIKey: ROJOQLBAMYTRQQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)nccc3c2)cc1
InChIKey: BXPOPJDCYZQYJQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): Cc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: RSLAFOLGPJPGON-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.43, ALogP 7.97, HBA 6, HBD 1, PSA 98.34, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1
InChIKey: MLFQDCLXOFYBNR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.4, ALogP 7.66, HBA 6, HBD 1, PSA 98.34, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)nnc3c2)cc1
InChIKey: HVNCJRYMHKMATC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 535.39, ALogP 7.05, HBA 7, HBD 1, PSA 111.23, QED 0.24
Compound (SMILES): Cc1cc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2nc1C(=O)O
InChIKey: PEVIBGYEZJQLKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)nc3cc2F)cc1
InChIKey: RSPVGFVKVVHGQD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 551.4, ALogP 8.4, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1-c1ccc2nc(C(=O)O)ccc2c1
InChIKey: HJPURTGCCOPYCV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc3nc(C(=O)O)ccc3c2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIKey: COUCYNBGRBQJNM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cc(O)c3c2)cc1
InChIKey: XXWRHSKMRQPKKZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 549.41, ALogP 7.97, HBA 6, HBD 2, PSA 105.68, QED 0.21
Compound (SMILES): Cc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: LPDMOXCFDSOKOZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 547.44, ALogP 8.57, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CCc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: HDFNXKFAFUWHSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.47, ALogP 8.83, HBA 5, HBD 1, PSA 85.45, QED 0.2
Compound (SMILES): COc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: GFIMUAOFNVBEAQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.44, ALogP 8.27, HBA 6, HBD 1, PSA 94.68, QED 0.2
Compound (SMILES): CCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: FRLWGAYRNWCJGV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 577.46, ALogP 8.66, HBA 6, HBD 1, PSA 94.68, QED 0.19
Compound (SMILES): CC(C)Oc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: PNXDDOFPVCLYFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.49, ALogP 9.05, HBA 6, HBD 1, PSA 94.68, QED 0.18
Compound (SMILES): CCCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: VNAHAYWTLHBWGH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 591.49, ALogP 9.05, HBA 6, HBD 1, PSA 94.68, QED 0.17
Compound (SMILES): CC(C)COc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIKey: KVBBTGDLNQNUKB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 605.52, ALogP 9.3, HBA 6, HBD 1, PSA 94.68, QED 0.17
Compound (SMILES): Cc1cccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)c1
InChIKey: YXGPVAPCDIGKQE-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1
InChIKey: CZRALRYSYZFWKZ-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: FXMOFUZAQBXAET-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 458.6, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: RZKUOGDXPHAOGK-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccoc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: OOGJTALKFMGUKL-IKWCYBDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 460.57, ALogP 3.78, HBA 5, HBD 2, PSA 74.94, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(O)c1
InChIKey: BUGIPTHAYUEMRB-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.0754 nM (pChEMBL 10.119999885559082)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): CN(C[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)C(=O)c1ccccc1
InChIKey: VVJCVMDRMJXXII-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.326 nM (pChEMBL 9.489999771118164)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIKey: XFDJCAOJNOATOO-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N(C)C[C@@]23CC[C@@]4(O2)[C@H]2Cc5ccc(O)cc5[C@@]4(CCN2CC2CC2)C3)cc1
InChIKey: OBYUGIUWLOIQCY-RRFVUZEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 472.63, ALogP 4.44, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: WRWLOQYQGLYXSV-RVFVQDDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.228 nM (pChEMBL 9.640000343322754)
Descriptors: MW 404.51, ALogP 3.01, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: DDCBQLSLHHVDKR-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 446.59, ALogP 4.04, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1
InChIKey: SWUIDRZSWCFQCC-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.384 nM (pChEMBL 9.420000076293945)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1O
InChIKey: HJQFVZZYCZJRIA-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 460.57, ALogP 3.5, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1
InChIKey: OJCXMVRJVNDHHZ-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.0812 nM (pChEMBL 10.09000015258789)
Descriptors: MW 462.57, ALogP 3.93, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1
InChIKey: FWWQWLYQWDGCKU-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 480.61, ALogP 4.58, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CCc1ccccc1)C2)c1ccccc1
InChIKey: BNLKNBFOHOWIDK-IMRLWEKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 494.64, ALogP 4.62, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: SMRRQSWDCMZHIM-RRFVUZEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.0833 nM (pChEMBL 10.079999923706055)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccc(O)cc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: FPCYKXLKCLRVDY-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5cccc(O)c5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: NSSDYIOVXJRNLM-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5O)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIKey: VNCPGLMQKLYBIS-KCPYNUOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 462.59, ALogP 3.74, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(O)cc1
InChIKey: SHODGJYIWBCOSN-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.543 nM (pChEMBL 9.270000457763672)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1O
InChIKey: QBOVHOIAMXJUSJ-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CCC1)C2)c1ccccc1
InChIKey: SCMAOCANZACXEE-KKAKYAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 458.6, ALogP 4.18, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccc(F)cc1
InChIKey: YIGUCTLNPLDYPG-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(O)c1
InChIKey: SHZVLPMXDIIBRS-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.699 nM (pChEMBL 9.15999984741211)
Descriptors: MW 496.61, ALogP 4.29, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1ccccc1F
InChIKey: SLPPCIMDTAIRNZ-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1Cc1ccccc1)C2)c1cccc(F)c1
InChIKey: XJMACFWLCBKWLL-GEIIOTBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.438 nM (pChEMBL 9.359999656677246)
Descriptors: MW 498.6, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: HJAOJMGUKJHUMT-YOEHRIQHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 1.51, HBA 4, HBD 3, PSA 110.52, QED 0.65
Compound (SMILES): Cc1ccc(Nc2ncc(-c3nc4ccccc4n3CC(C)C)cc2Cl)cn1
InChIKey: WGZWDHMUVIPPOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.91, ALogP 5.85, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2c(Cl)cccc21
InChIKey: BPPONJQBXXZDGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cc(Cl)ccc21
InChIKey: BDBFKUUNGAKBKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2ccc(Cl)cc21
InChIKey: GURJCURQGMVSSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cccc(Cl)c21
InChIKey: RGKVPYQYBUAAEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGlu5 receptor assessed as inhibition of glutamate-induced calcium flux by cell based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: BTEQZWJLBYEBLQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 5.36, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: WIMXURNPWBOQET-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: CHKQRCNHKANTSK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.09, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LSQKEQHYMWDEPS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.89, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LGAUBOVPGJHLSD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.89, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: CUIMAZBZRVOSOP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.12, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: JIKFLEZNTIZKCI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.44, ALogP 4.27, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC[C@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): CC[C@@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-CQSZACIVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: XQHWXPFYNFKZKG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.45, ALogP 4.74, HBA 4, HBD 1, PSA 66.57, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4[nH]3)c(F)c2)C1
InChIKey: YJZXJVBEJORLSV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.47, ALogP 4.48, HBA 3, HBD 2, PSA 69.22, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cn4cc(Cc5ccccc5)ccc4n3)c(F)c2)C1
InChIKey: DHQQGNKTBJDFDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.47, ALogP 4.25, HBA 4, HBD 1, PSA 57.84, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc4cc(Cc5ccccc5)ccc4n3)c(F)c2)C1
InChIKey: WDFVHOYNWCMIEO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.47, ALogP 4.27, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1
InChIKey: FMPBLEBAOMIBHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1
InChIKey: BOFISHKAOJPLHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.45, ALogP 4.74, HBA 4, HBD 1, PSA 66.57, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cn4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIKey: YNXRKXQXMZITLE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 415.47, ALogP 4.25, HBA 4, HBD 1, PSA 57.84, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIKey: PTBDBLRCEHPRPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.47, ALogP 4.27, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
InChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(F)c5)ccc4s3)c(F)c2)C1
InChIKey: LSSPQACECCAUQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)cc5)ccc4s3)c(F)c2)C1
InChIKey: TWDUIUODVLRDHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)cc5F)ccc4s3)c(F)c2)C1
InChIKey: OTMDEGQUSPOEAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5c(F)cccc5F)ccc4s3)c(F)c2)C1
InChIKey: UOKJGPSKGCCOHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(F)c(F)c5)ccc4s3)c(F)c2)C1
InChIKey: COTGYKVNNDPSGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.5, ALogP 5.49, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): Cc1ccccc1Cc1ccc2sc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)nc2c1
InChIKey: NZYHKOWYAGUHOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): Cc1cccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)c1
InChIKey: TWSQVUDENPEVHA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): Cc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)cc1
InChIKey: DVOGTSKLZICFMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.55, ALogP 5.52, HBA 4, HBD 1, PSA 53.43, QED 0.42
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5Cl)ccc4s3)c(F)c2)C1
InChIKey: AWTDCCZSGDTQGG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(Cl)c5)ccc4s3)c(F)c2)C1
InChIKey: SWFOTHSBVCCBAN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(Cl)cc5)ccc4s3)c(F)c2)C1
InChIKey: ALVDLBSIUOWXQF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.97, ALogP 5.86, HBA 4, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C1NCCCc2c1[nH]c1ccc(O)cc21
InChIKey: QVSPHXRGXUHHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 216.24, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1NCCSc2c1sc1ccc(O)cc21
InChIKey: DHUAGGSHTKPOHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 251.33, ALogP 2.44, HBA 4, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: JXJQWEXEIMCLAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 276.35, ALogP 3.68, HBA 4, HBD 1, PSA 77.86, QED 0.49
Compound (SMILES): O=C1NCCCSc2c1sc1ccc(O)cc21
InChIKey: ZUYALLZMSFUHFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 265.36, ALogP 2.83, HBA 4, HBD 2, PSA 49.33, QED 0.77