lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIKey: SGQNTNACVSWXMA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.65, ALogP 6.43, HBA 5, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIKey: SSSCOJOXPDDHOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.54, ALogP 5.38, HBA 5, HBD 1, PSA 88.32, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORc expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human GAL4-fused LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: BETLCLLQVPJRSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human GAL4-fused RORa expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.66, ALogP 4.71, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VQDAIDJRXUVFEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human GAL4-fused LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.44, HBA 3, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: APPWKMITVMBLGJ-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.75, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SYEBWDBFEZMPGA-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.14, HBA 5, HBD 1, PSA 85.92, QED 0.7
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OQPWNIVCEUVXQA-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 405.46, ALogP 3.54, HBA 7, HBD 1, PSA 111.7, QED 0.81
Compound (SMILES): CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: UELZZZJHSVGWCD-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.53, HBA 6, HBD 1, PSA 98.81, QED 0.74
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: XPEDSWFHLZUGLG-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.89, ALogP 4.49, HBA 6, HBD 1, PSA 98.81, QED 0.76
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: OFYAWCBWRHXDLF-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 403.49, ALogP 3.54, HBA 6, HBD 1, PSA 104.6, QED 0.82
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: UPCKDXKXFLMNKF-LJQANCHMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.47, ALogP 2.94, HBA 7, HBD 1, PSA 117.49, QED 0.82
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: WMKYADUQBAAZDB-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 3.13, HBA 8, HBD 1, PSA 124.75, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1/cyclin B (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-IVTYSHCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-SRC1 and 4-tk-LUC assessed as SRC1 interaction with AF2 surface of VDR by mammalian two-hybrid assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-KWTDDKNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-SRC1 and 4-tk-LUC assessed as SRC1 interaction with AF2 surface of VDR by mammalian two-hybrid assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-BNRYCDLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-SRC1 and 4-tk-LUC assessed as SRC1 interaction with AF2 surface of VDR by mammalian two-hybrid assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-NWNPMFOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-SRC1 and 4-tk-LUC assessed as SRC1 interaction with AF2 surface of VDR by mammalian two-hybrid assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AXFCKENUDNTMRB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 641.7, ALogP 5.33, HBA 10, HBD 1, PSA 109.08, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: WQROZMCEHXFGBY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 654.74, ALogP 5.24, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PDVPMUDAAPKQBR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 633.7, ALogP 6.34, HBA 9, HBD 1, PSA 112.36, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PLLKNTADWFHSNK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 647.73, ALogP 5.48, HBA 10, HBD 1, PSA 117.04, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LPCWRKLTAPXZDQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 7867 nM (pChEMBL 5.099999904632568)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VYGZVRWOGVFSLZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 5228 nM (pChEMBL 5.28000020980835)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DOTUMOAINSRLGC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JGBFZYXPJYFPPR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 = 11805 nM (pChEMBL 4.929999828338623)
Descriptors: MW 680.8, ALogP 6.86, HBA 9, HBD 1, PSA 93.23, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5cnn(C)c5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DCZPJWOVYXWMRG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5ccsc5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OYZHDWUFYBWZDO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cccs5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JZHLJSQRMBQYME-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccco5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PEFYXLPKRGWTPZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled KKSRGDYMTMQIG peptide peptide as substrate after 1 hr by IMAP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(c2ccccc2)CN(C)CC3)ncc1Cl
InChIKey: IMLPTVNOQPZHSM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.05, ALogP 5.6, HBA 6, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: UNVJKMKVJXWKNX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.97, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIKey: GLVLHQQZXXQWEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: YIIMJDHGEFYSBL-GAZPGATBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.52, ALogP 1.64, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: PRQZJBRLTLSRGU-YWQVJIEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.54, ALogP 1.83, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1
InChIKey: BBQRBXPCOFYEMM-SHTZXODSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.47, ALogP 3.15, HBA 9, HBD 3, PSA 118.94, QED 0.45
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ILVKLFOUGPBUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.45, ALogP 2.64, HBA 7, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RFBNCSCKKPMRAN-WUJQGWQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 854.97, ALogP -3.73, HBA 16, HBD 13, PSA 374.42, QED 0.02
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-BXETYFKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: BNCUONHDNJHYQU-ZHNJQXOLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 811.9, ALogP -3.87, HBA 15, HBD 13, PSA 359.4, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
InChIKey: TUWFEWCOJOCTPR-UGEVMRFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 841.92, ALogP -3.89, HBA 16, HBD 13, PSA 368.63, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(N)=O
InChIKey: MZNMFJGGDGWUEZ-WJVBQHSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 918.02, ALogP -2.29, HBA 16, HBD 13, PSA 368.63, QED 0.02
Compound (SMILES): C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMVLYZKVDFJSCC-FIMBPPNMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of U50488-stimulated [35S]-GTP[gammaS] binding
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 424.54, ALogP 2.96, HBA 6, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SCCAFBMPWRFHRT-GJECAEJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from mu opioid receptor (unknown origin) expressed in CHO cells membranes
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.57, ALogP 3.35, HBA 6, HBD 3, PSA 82.03, QED 0.47
Compound (SMILES): CCOC(=O)C(CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: HPYASOWAVYTFJW-XTNINKNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of U50488-stimulated [35S]-GTP[gammaS] binding
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 496.6, ALogP 2.89, HBA 8, HBD 3, PSA 108.33, QED 0.5
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIKey: AJYHHWYDOWTOKZ-HZPDHXFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1
InChIKey: KTRKLISDHZZCIZ-KRWDZBQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL incubated for 10 mins prior to rhodamine-tagged fluorophosphonate addition measured after 10 mins by SDS-PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.96, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COc1cc2ccc(C(O)(c3cnn[nH]3)C(C)C)cc2cc1OC
InChIKey: ZBZKIRAMMFHRIY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 hydroxylase activity by HPLC/MS/MS method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3cncs3)C(C)C)cc2cc1OC
InChIKey: RBHSEBMDGMNLDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: CYP17 activity was assayed according to the following procedure. Solutions of each test compound and isozyme inhibitor (ketoconazole) were separately prepared at concentrations of 2700, 540, 90, 18, 3, 0.6 and 0.1 uM by serial dilution with DMSO:ACN (50:50 v/v). The individual test compound and isozyme inhibitor solutions were then diluted 20-fold with deionized water (50:950 v/v) to concentrations of 135, 27, 4.5, 0.9, 0.15, 0.03 and 0.005 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture is 1%. Pooled rat testicular microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 1.25 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 2.5x. A stock solution of the substrate was prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution containing the substrate at 5 uM.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 343.45, ALogP 4.21, HBA 5, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): COc1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1OC
InChIKey: BTLRYDPMPQJNBN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 lyase activity using 17alpha-hydroxypregnenolone as substrate by HPLC/MS/MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cnn[nH]1
InChIKey: ZBRAJOQFSNYJMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target and clinical indication is critical. If a weakly binding metal-binding group is utilized, potency may be suboptimal. On the other hand, if a very tightly binding metal-binding group is utilized, selectivity for the target enzyme versus related metalloenzymes may be suboptimal. The lack of optimal selectivity can be a cause for clinical toxicity due to unintended inhibition of these off-target metalloenzymes. One example of such clinical toxicity is the unintended inhibition of human drug metabolizing enzymes such as CYP2C9, CYP2C19 and CYP3A4 by the currently-available prostate anticancer agent ketoconazole. It is believed that this off-target inhibition is caused primarily by the indiscriminate binding of the currently utilized 1-imidazole to iron in the active site of CYP2C9, CYP2C19 and CYP3A4.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.34, ALogP 4.05, HBA 5, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: XATNEAMXYXBFBX-HJGLZJKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.6, ALogP 3.32, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: GMYGREYAJXZCDV-VXDHFRBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.53, ALogP 2.54, HBA 6, HBD 1, PSA 71.47, QED 0.74
Compound (SMILES): CC(C)CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: UPAZZKNYLSZQFB-HJGLZJKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 502.61, ALogP 3.57, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: CPQZLWPWUDCRPX-HRPGWMCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 486.57, ALogP 3.1, HBA 6, HBD 1, PSA 71.47, QED 0.67
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CCc3ccccc3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: BOWOPEVIHUYMAZ-KRGIVBCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.66, ALogP 4.16, HBA 6, HBD 1, PSA 71.47, QED 0.51
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
InChIKey: MWNDHOWKMXFYLQ-HRPGWMCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.57, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.72
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1
InChIKey: ASWPFFLMSHOYIM-NLIGWKNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTP[gammaS] binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.62, ALogP 3.37, HBA 6, HBD 1, PSA 71.47, QED 0.66
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Displacement of [3H]-7-alpha,25-OHC from recombinant human EBI2 receptor expressed in CHO cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIKey: LBYBJJIMARLHMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.43, ALogP 3.32, HBA 6, HBD 3, PSA 128.07, QED 0.41
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
InChIKey: SGRORDSPRIKCOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 611.6, ALogP 7.88, HBA 7, HBD 3, PSA 93.62, QED 0.2
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: CHZFWQHXHXBIQH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.5, ALogP 4.22, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase V106A mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase V106A mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIKey: SGQNTNACVSWXMA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Affinity Biochemical interaction: (Gel-based competitive activity-based protein profiling with HT-01 probe and Neuro2A membrane proteomes) EUB0002617a ABHD6
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.65, ALogP 6.43, HBA 5, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-fused RORb expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human GAL4-fused LXRbeta expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: BETLCLLQVPJRSB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human GAL4-fused LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 486.66, ALogP 4.71, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VQDAIDJRXUVFEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human GAL4-fused LXRbeta expressed in HEK293 cells assessed as inhibition of T0901317-induced transcriptional activity after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.44, HBA 3, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-IVTYSHCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-N-CoR and 4-tk-LUC assessed as inhibition of N-CoR binding to VDR by mammalian two-hybrid assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-KWTDDKNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-N-CoR and 4-tk-LUC assessed as inhibition of N-CoR binding to VDR by mammalian two-hybrid assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-BNRYCDLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-N-CoR and 4-tk-LUC assessed as inhibition of N-CoR binding to VDR by mammalian two-hybrid assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-NWNPMFOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-N-CoR and 4-tk-LUC assessed as inhibition of N-CoR binding to VDR by mammalian two-hybrid assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(c2ccccc2)CN(C)CC3)ncc1Cl
InChIKey: IMLPTVNOQPZHSM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.05, ALogP 5.6, HBA 6, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)CN(C)CC3)ncc1Cl
InChIKey: UNVJKMKVJXWKNX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified recombinant ALK (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.97, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.53
Compound (SMILES): CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIKey: GLVLHQQZXXQWEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.49, ALogP 2.02, HBA 7, HBD 2, PSA 130.84, QED 0.55
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: YIIMJDHGEFYSBL-GAZPGATBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.52, ALogP 1.64, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: PRQZJBRLTLSRGU-YWQVJIEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.54, ALogP 1.83, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ILVKLFOUGPBUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.45, ALogP 2.64, HBA 7, HBD 3, PSA 108.64, QED 0.48