lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNc2nc3ccccc3s2)cc1
InChIKey: WCTMSMWBZPBBIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 3.91, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccc5[nH]ccc5c4)ccc23)cc1
InChIKey: IFPPNHNWRMFTHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.37, ALogP 6.74, HBA 3, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): Cc1ccccc1OCc1nc(N2CCNCC2)cc(=O)n1C
InChIKey: OXUNVNUHRZYSAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.39, ALogP 1.08, HBA 6, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cn1c(COc2cccc(C(F)(F)F)c2)nc(N2CCNCC2)cc1=O
InChIKey: DVLQADISJXVGDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.36, ALogP 1.79, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1c(-c2ccc(C(=O)NC(C)C)cc2)nnn1-c1cccnc1
InChIKey: MPLHTLQHEIOKHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.38, ALogP 2.78, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(=O)O)cc2)CC2(CCCCC2)OO1
InChIKey: PVSATFACFVIGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.41, ALogP 3.2, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): c1ccc(-c2cccc(Nc3noc4ccccc34)c2)cc1
InChIKey: RPYFHXRGVNEECB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 286.33, ALogP 5.24, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): c1ccc2cc(Nc3noc4ccccc34)ccc2c1
InChIKey: KQZPQVBDFIHPIN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.3, ALogP 4.72, HBA 3, HBD 1, PSA 38.06, QED 0.57
Compound (SMILES): c1ccc2c(Nc3noc4ccccc34)cccc2c1
InChIKey: SOIDHQDYGYBXPJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.3, ALogP 4.72, HBA 3, HBD 1, PSA 38.06, QED 0.57
Compound (SMILES): Cn1c(CCc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O
InChIKey: AJDBFLVHURZULN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.84, ALogP 1.63, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)nc1
InChIKey: ILKNXILFHRYMRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): Cn1c(COc2cccc(Cl)c2)nc(N2CCNCC2)cc1=O
InChIKey: KOXJNJNZIJETFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 334.81, ALogP 1.42, HBA 6, HBD 1, PSA 59.39, QED 0.92
Compound (SMILES): CC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIKey: PNXOPQMGMKWEHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 278.31, ALogP 2.84, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O
InChIKey: UYXIMRMCJVSSFB-FDTDFCBPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 474.73, ALogP 5.7, HBA 4, HBD 4, PSA 80.92, QED 0.33
Compound (SMILES): CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](OCCCO)[C@@H]1O
InChIKey: KXLYTOWHSZWHSQ-GCFJWCLWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 490.73, ALogP 5.08, HBA 5, HBD 4, PSA 90.15, QED 0.3
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: QIMHTADQASRTKL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIKey: XHQRQWJOOLSDNW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.59, ALogP 5.15, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC3)CC2(CCCCC2)OO1
InChIKey: ZFHIOYANRKWHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.44, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cn1
InChIKey: OXUXUEMXAYHJBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): Cn1c(COc2cccc(C#N)c2)nc(N2CCNCC2)cc1=O
InChIKey: YHUSRCRQGWDNNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 325.37, ALogP 0.64, HBA 7, HBD 1, PSA 83.18, QED 0.89
Compound (SMILES): CCC(=O)c1ccc(-c2nnn(-c3cccnc3)c2C)cc1
InChIKey: YEQJQOXBTXBGGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.34, ALogP 3.23, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): CCCC[C@H]1[C@H](O)CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)=C(C)[C@H]1O
InChIKey: MJVSIPKVLHNTOB-WIPUGECPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.75, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): CC1(CC(=O)NCc2cccc(Cl)c2)CC2(CCCCC2)OO1
InChIKey: CVYPJFLZLTYYGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.85, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: LBMSLUDBQYSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.29, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cc1
InChIKey: RPRBCFLRKRZGKQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc(C(F)(F)F)c4)ccc23)cc1
InChIKey: RYQIHOBVVIXKHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2)n1
InChIKey: VMEUQGLLCWFUPL-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.42, ALogP 1.36, HBA 5, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2cccc(Cl)c2)n1
InChIKey: XNKVEUPMYXRIGF-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.86, ALogP 2.02, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cn1c(COc2ccc(C(F)(F)F)cc2)nc(N2CCNCC2)cc1=O
InChIKey: WPOAOOKQYJNWHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.36, ALogP 1.79, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1c(-c2ccc(C(=O)N(C)C(C)C)cc2)nnn1-c1cccnc1
InChIKey: XIVCAVADNLDPSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.41, ALogP 3.12, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](Cc2ccccc2)[C@@H]1O
InChIKey: UVVMFGMGCPCMEZ-YNBFBCMKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.77, ALogP 7.17, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCCO3)CC2(CCCCC2)OO1
InChIKey: LZGLHOVCHAQTAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.28, HBA 5, HBD 1, PSA 66.02, QED 0.83
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nc(N2CCNCC2)cc1=O
InChIKey: RWGCYLODRURZTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.81, ALogP 1.42, HBA 6, HBD 1, PSA 59.39, QED 0.92
Compound (SMILES): Cc1ccc(F)cc1OCc1nc(N2CCNCC2)cc(=O)n1C
InChIKey: DMJRYHSSGOGIRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.38, ALogP 1.22, HBA 6, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cc1ccc(Cl)cc1OCc1nc(N2CCNCC2)cc(=O)n1C
InChIKey: LNPMDOBQNNZCDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.83, ALogP 1.73, HBA 6, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cc1c(-c2ccc(C(=O)N3CCCC3)cc2)nnn1-c1cccnc1
InChIKey: QVRTZYPZFIWCPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 333.4, ALogP 2.87, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CC1(CC(=O)NCc2cccc(Br)c2)CC2(CCCCC2)OO1
InChIKey: GCBIADPPDPBDLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.3, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N)CC2(CCCCC2)OO1
InChIKey: YPYOVOMTRUTQLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.42, ALogP 3.09, HBA 4, HBD 2, PSA 73.58, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: BJXGGWYWXKQKIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.47, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC=CO3)CC2(CCCCC2)OO1
InChIKey: SSCCINNDXPYQQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.45, ALogP 3.79, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): CC1(CC(=O)NCc2ccccn2)CC2(CCCCC2)OO1
InChIKey: QWQVLGPEHGKMST-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
InChIKey: IKKXEAGTIWLWTR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): c1ccc(CNc2nc3ccccc3o2)cc1
InChIKey: XHBVYWCWOQDQJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.44, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): Cc1c(-c2ccc(C(=O)C3CC3)cc2)nnn1-c1cccnc1
InChIKey: RYARMSANLFBQQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.35, ALogP 3.23, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3c(c2)CCC3=O)nnn1-c1cccnc1
InChIKey: MCWBIOWRLJBFJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 290.33, ALogP 2.77, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): CCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIKey: VDSWNDJVCZWANS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 337.36, ALogP 2.75, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIKey: NYDVTBHNZHBCKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.38, ALogP 3.14, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(C)(C)C)cc2)CC2(CCCCC2)OO1
InChIKey: HMUIATLYRCNFSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccc([N+](=O)[O-])cc2)CC2(CCCCC2)OO1
InChIKey: SUYWBFYEHQMEKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 3.41, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(-c3ccccc3)on2)cc1
InChIKey: LKTYXDKLBKIVEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.27, ALogP 5.1, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(C(F)(F)F)ccc23)cc1
InChIKey: MLLUMEBAGMJYFX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): Fc1ccccc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1
InChIKey: CQIMDHAAOYJTDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.32, ALogP 6.4, HBA 3, HBD 1, PSA 38.06, QED 0.42
Compound (SMILES): Cn1c(COc2cc(F)ccc2Cl)nc(N2CCNCC2)cc1=O
InChIKey: RBTVJWYFGHWNAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.8, ALogP 1.56, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cc1c(-c2ccc(C(=O)c3ccccc3)cc2)nnn1-c1cccnc1
InChIKey: TULUCHBLMYPOAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.39, ALogP 3.87, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): Cc1c(-c2ccc3c(c2)CC(C)(C)C3=O)nnn1-c1cccnc1
InChIKey: BZIBIEYKXKMKQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.38, ALogP 3.4, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): CSc1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: XYJYINJWXKGOJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.5, ALogP 4.23, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CC1(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC2(CCCCC2)OO1
InChIKey: RQERHAIDHUSWSQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.48, ALogP 2.15, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccnc4)ccc23)cc1
InChIKey: FNBDRRWLIIBBNJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.32, ALogP 5.65, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccncc4)ccc23)cc1
InChIKey: KRVQKKAWPQTXQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.32, ALogP 5.65, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2Cl)n1
InChIKey: HRHQMKIXYWKXST-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.86, ALogP 2.02, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1c(-c2ccc3c(c2)CC(C2CC2)C3=O)nnn1-c1cccnc1
InChIKey: GTXLGPGRDMYOHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 330.39, ALogP 3.4, HBA 5, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1cccnc1F
InChIKey: ZUWMBBZBDLJVHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 351.39, ALogP 3.14, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(CNc2cc(-c3ccccc3)on2)cc1
InChIKey: LTIRKVNXSIMJQL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 318.3, ALogP 4.97, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): c1ccc(CNc2cc(-c3ccccc3)ccn2)cc1
InChIKey: UNEFQWBZHLJYSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 4.36, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ccc(C(F)(F)F)cc23)cc1
InChIKey: TVOVOEONQIZBEK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccccc4C(F)(F)F)ccc23)cc1
InChIKey: CGPOWCKLBWQVKJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): Cc1ccccc1CCc1nc(N2CCNC[C@H]2C)cc(=O)n1C
InChIKey: PIROQQYURKLFAS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.44, ALogP 1.67, HBA 5, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(CCc2ccccc2C(F)(F)F)n1
InChIKey: OPHCHIXWIXYSNL-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.41, ALogP 2.38, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](c2ccccc2)[C@@H]1O
InChIKey: YMDJNOFBEWGPQZ-DRIFVUJMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in human HOS cells co-transfected with RXR gene assessed as osteocalcin promoter gene transactivation after 24 hrs by luciferase assay
Measurement: ED50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 492.74, ALogP 7.1, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): COc1cccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: ONWYPTYCJIAWIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.43, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC1(CC(=O)NCc2ccc(Br)cc2F)CC2(CCCCC2)OO1
InChIKey: KJBIXUOGFIZTTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.29, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): c1ccc(CNc2cnc(-c3ccccc3)cn2)cc1
InChIKey: UQLLRGOSTNWJDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.76, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(-c3ccccc3)ncn2)c1
InChIKey: ORXNHRGCRISQNP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): c1ccc(CNc2cnc3ccccc3n2)cc1
InChIKey: OKCKBGHAQAEJSK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ncccc23)cc1
InChIKey: LGVNGXUZQRXADO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 279.22, ALogP 3.99, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cnccc23)cc1
InChIKey: KCSDHKAGSCPGDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 279.22, ALogP 3.99, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2noc3ccccc23)cc1
InChIKey: IYBMCJQELFUABB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.23, ALogP 4.47, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2noc3ccccc23)c1
InChIKey: PPPYOTGWHNYUJR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.23, ALogP 4.47, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccccc1Nc1noc2ccccc12
InChIKey: YJTWQPQNKDYSQV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 294.23, ALogP 4.47, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1
InChIKey: SXJAHHQMDLEPCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.35, ALogP 5.96, HBA 4, HBD 1, PSA 50.95, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4ccccc4C(F)(F)F)cccc23)cc1
InChIKey: GHMMGNGURMNRPZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): Cc1cc(=O)n(CCCc2ccccc2)c(N2CCNCC2)n1
InChIKey: DHPNIGRRWXUYQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 1.59, HBA 5, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): CCOc1ccccc1CNC(=O)CC1(C)CC2(CCCCC2)OO1
InChIKey: YYQFCQMYJKFEBT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): c1ccc(CNc2nnc(-c3ccccc3)o2)cc1
InChIKey: ZFLFGTKQNJKOFK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.35, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(Cc3ccccc3)o2)cc1
InChIKey: DUFIVHFWIFQUBB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.27, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4cccc(C(F)(F)F)c4)cccc23)cc1
InChIKey: NYHXPSCVLJLSMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3[nH]ccc3c2)nnn1-c1cccnc1
InChIKey: VQDHLHBHEKASAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.31, ALogP 3.12, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1
InChIKey: YHBLPWFEBIEIGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 287.33, ALogP 3.19, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F
InChIKey: XZBFQWRAIYRPPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.37, ALogP 2.9, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIKey: KKZVYGIANGOHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 368.39, ALogP 3.89, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1
InChIKey: IBCNGCWXJWSCOQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.45, ALogP 3.52, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1OC
InChIKey: OBMNRUUTVNRXAU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.48, ALogP 3.53, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N2CCCCC2)CC2(CCCCC2)OO1
InChIKey: ANYUTTCGGOBCGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
InChIKey: SEXWHEGZWUEBDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.51, ALogP 3.34, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): FC(F)(F)c1nnc(Nc2ccccc2)o1
InChIKey: KTTDHQRWHMAKOH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.16, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ccncc23)cc1
InChIKey: VGNQGJSXQFKELW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.22, ALogP 3.99, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Cc1cc(=O)n(CCCOCc2ccccc2)c(N2CCNCC2)n1
InChIKey: NOXGPUCFCIDFLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 1.57, HBA 6, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): CCn1c(CCc2ccccc2Cl)nc(N2CCNCC2)cc1=O
InChIKey: GMNOOVPUIRPJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.86, ALogP 2.11, HBA 5, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): Cc1c(-c2ccc3ccccc3c2)nnn1-c1cccnc1
InChIKey: CDMACXOEZRVPAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cnccc12
InChIKey: SXYMVJZFEUONDV-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: JCSAJCBJJWFNIO-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): CCN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)ncc1C
InChIKey: UFXZBRYRWRBNOI-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.48, ALogP 3.67, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): CCCNCc1cncn1Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: AWDUCKGMUNKMFY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.52, ALogP 3.32, HBA 9, HBD 2, PSA 94.71, QED 0.42
Compound (SMILES): CCCC(CCOC)Nc1nc(C)nc2c1cnn2-c1ccc(OC)cc1C
InChIKey: NCXZGUYASQOBTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.5, ALogP 4.06, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1cc2cc[nH]c2cc1Cl
InChIKey: KAWMNMBJDDWUNT-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.84, ALogP 6, HBA 3, HBD 2, PSA 64.5, QED 0.46
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: WSFBMPQWFSIJKU-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: UZHXGTFGWPKPAD-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.46, ALogP 3.14, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)cc1
InChIKey: NDWXGJDJKXDMOV-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)nc1C
InChIKey: FAGOPEPYYZVHML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.48, ALogP 3.01, HBA 8, HBD 0, PSA 78.19, QED 0.59
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c1cnn2-c1ccc(OC)cc1C
InChIKey: ILOGEMOPSUZYRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.44, ALogP 4.04, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: JVSULVHQOCWQHQ-ZZXKWVIFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIKey: WRAQNXWAMOYIQK-FZNQNYSPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)nc1OC
InChIKey: OWHJSYBWQUEATK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.48, ALogP 2.71, HBA 9, HBD 0, PSA 87.42, QED 0.54
Compound (SMILES): Nc1nc2c(s1)CCc1ccc(C(F)(F)P(=O)(O)O)cc1-2
InChIKey: IJUGFUIJBNNCNR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 332.27, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.73
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)cc(Cl)c2[nH]ccc12
InChIKey: QEQRMPXQCBZMSU-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.87, ALogP 6.31, HBA 3, HBD 2, PSA 64.5, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2OCCN2CCCC2)ccc2[nH]ccc12
InChIKey: DDVKURVSLBGSOS-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc1N(C)C
InChIKey: BAZQBEOFVYAFHT-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.46, ALogP 3.14, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1cnc(N(C)C)cc1C
InChIKey: QOIPROZKQKARQO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.53, ALogP 3.06, HBA 8, HBD 0, PSA 72.2, QED 0.58
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Oc1ccc2[nH]ccc2c1
InChIKey: IMMBFBPNPIRCBR-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 5.4, HBA 3, HBD 1, PSA 61.7, QED 0.54
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCCC3)c2)ccc2[nH]ccc12
InChIKey: IWZNOWDHBWUZLK-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: NFQWOMAFZMZYOX-FZNQNYSPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)ccc2[nH]ccc12
InChIKey: JSBPEIYUYLNLLN-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5