lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)C1
InChIKey: LIOMFJVXCGRTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.44, ALogP 3.44, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): Cn1c(=O)c(Nc2ccc(NC(=O)c3ccc[nH]3)cc2)nc2ccccc21
InChIKey: ZVTDVUNFELQMPV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.26, HBA 5, HBD 3, PSA 91.81, QED 0.52
Compound (SMILES): Cn1c(=O)c(Nc2ccc(NC(=O)c3ccco3)cc2)nc2ccccc21
InChIKey: IUHHLLSLOZCQJI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.37, ALogP 3.52, HBA 6, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): CCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: NFCDGHRKDYRHJM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.48, ALogP 4.06, HBA 7, HBD 2, PSA 97.34, QED 0.41
Compound (SMILES): CCc1c(C(=O)NCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: TYIJYIGEKOSLCM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.61, ALogP 4.45, HBA 9, HBD 2, PSA 106.96, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: OVNCMVIGNHYPGL-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.34, ALogP 3.94, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: IIOWDIVGDZDQHO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.89, ALogP 3.83, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)C1
InChIKey: GYFABGMYDPKBEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 374.89, ALogP 3.95, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1
InChIKey: DAUBLWHUGYHXTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.34, ALogP 3.9, HBA 4, HBD 0, PSA 42.31, QED 0.55
Compound (SMILES): Cn1c(=O)c(Nc2cccc(NC(=O)c3ccno3)c2)nc2ccccc21
InChIKey: SPZWGYQRXMVURC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 2.92, HBA 7, HBD 2, PSA 102.05, QED 0.58
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)Nc3ccon3)cc2)nc2ccccc21
InChIKey: IMWUFTOZSQRFON-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.36, ALogP 2.92, HBA 7, HBD 2, PSA 102.05, QED 0.58
Compound (SMILES): CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: CQTPFJKIPFEALQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.6, ALogP 4.88, HBA 10, HBD 1, PSA 104.16, QED 0.2
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: AVLOHBOUEWFHFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 338.43, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: AOLVVPXTTFBZPG-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.89, ALogP 3.83, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(I)cc1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: NCQSTYPDUKFCAT-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.34, ALogP 3.78, HBA 4, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(N)cc3)c3ccccc23)C1
InChIKey: GRRHCXMSSPAKML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 355.46, ALogP 2.88, HBA 5, HBD 1, PSA 68.33, QED 0.73
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c3ccccc23)C1
InChIKey: SHXFFVWCEONIIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.34, ALogP 4.6, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)Nc3cc[nH]n3)cc2)nc2ccccc21
InChIKey: ZLMCYVPSWUZPNR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.38, ALogP 2.65, HBA 6, HBD 3, PSA 104.7, QED 0.52
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)Nc3nccs3)cc2)nc2ccccc21
InChIKey: ORAFPHVRRVYRPL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.43, ALogP 3.39, HBA 7, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: JRYJFXSUNKFRJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: ZGDQVVIHPOFHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3)c3ccccc32)cc1
InChIKey: KETDTKLZMBDRGZ-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.48, ALogP 3.48, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3)c3ccccc32)cc1
InChIKey: LWXVHHXBXDVAJJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.47, ALogP 3.18, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3CCN(C)C3)c3ccccc32)cc1OC
InChIKey: ZKBASIGNGVQFQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.5, ALogP 3.31, HBA 6, HBD 0, PSA 60.77, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: AZXATNGYDIGGJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.44, ALogP 5.63, HBA 4, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): Cn1c(=O)c(Nc2ccc(NC(=O)c3ccon3)cc2)nc2ccccc21
InChIKey: IQEHGRUTXLWRNS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.36, ALogP 2.92, HBA 7, HBD 2, PSA 102.05, QED 0.58
Compound (SMILES): Cn1c(=O)c(Nc2ccc(NC(=O)c3ccno3)cc2)nc2ccccc21
InChIKey: BNSSSVJRNPIXFQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.36, ALogP 2.92, HBA 7, HBD 2, PSA 102.05, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: JDWKQLXSXWWWGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: IRXAPNVMDBHCGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3)c3ccccc32)cc1
InChIKey: QDSCCNYUEDYRQW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.46, ALogP 2.76, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: IEYWHDOWTULQBC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.34, ALogP 4.48, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIKey: KADCFEDAPDSNRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.57, ALogP 5.18, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCN(Cc4ccccc4)C3)c3ccccc32)cc1
InChIKey: WABXECNSEHBCHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.56, ALogP 4.45, HBA 5, HBD 1, PSA 68.33, QED 0.47
Compound (SMILES): N[C@H](C(=O)N1CCC1)C1CCCCC1
InChIKey: ZFOKLNMBWVCMDT-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 196.29, ALogP 1.13, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CC(F)C1)C1CCCCC1
InChIKey: HJKPXKCMILBKIP-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 214.28, ALogP 1.07, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): N[C@H](C(=O)N1CC(F)(F)C1)C1CCCCC1
InChIKey: OGLBLGAIRWSAEG-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 232.27, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: IKCDNJSKOOQPBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: XDTDNGOPBLKLPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.44, ALogP 6.17, HBA 4, HBD 0, PSA 42.31, QED 0.34
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1CC
InChIKey: DCVODVBLQRXBMG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.79, ALogP 4, HBA 6, HBD 1, PSA 68.52, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: MDMFSOSVWCLIMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: PKSXYHMBORWHAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3)c3ccccc32)cc1OC
InChIKey: QIPCHYUPKJYIJM-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.5, ALogP 3.19, HBA 6, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: GZRURPKPYBLJAJ-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.92, ALogP 3.89, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: ZHYYDISGIDQJTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.47, ALogP 5.69, HBA 5, HBD 0, PSA 42.31, QED 0.35
Compound (SMILES): Cc1nc(N)sc1S(=O)(=O)n1cc(C2CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: VKTXPTDFLCKRFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.61, ALogP 4.21, HBA 7, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cccc(Br)c3)c2c1CC
InChIKey: ZCKGARDCKJFLRH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.25, ALogP 3.97, HBA 6, HBD 1, PSA 68.52, QED 0.67
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4[nH]ncc4c3)c2c1CC
InChIKey: XSFGXVBMHUSTNL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.38, ALogP 3.09, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: PVJJLDYKHCTIOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3=CCCNC3)c3ccccc32)cc1
InChIKey: NXBZWDDWZYTGEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.46, ALogP 3.26, HBA 5, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: YESLNFAMQRLTJX-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.37, ALogP 4, HBA 5, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1c(S(=O)(=O)n2cc(C[C@H]3CCCN3)c3ccccc32)sc2ccc(Cl)cc12
InChIKey: VWDNHNIRYGCLQH-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 283.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.01, ALogP 5.35, HBA 5, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)n1c2c(c3ccccc31)CCNC2
InChIKey: BMZJECXQVMYAFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 252.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.39, ALogP 2.52, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c2c(c3ccccc31)CCNC2
InChIKey: MNZVXVZLOMUAKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.84, ALogP 3.18, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCOC(=O)c1cn2ncnc(NCc3ccccc3)c2c1CC
InChIKey: FKTDPTZOFGBLDH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.38, ALogP 3.08, HBA 6, HBD 1, PSA 68.52, QED 0.71
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: DLQGOUYSCARQKO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.51, ALogP 4.61, HBA 8, HBD 1, PSA 86.34, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: NRDMRDSQJGBZNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.41, ALogP 3.53, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1Cl)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: QBDJQEIOYJTECE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.32, ALogP 4.56, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: WHTNHGVUIQLFEJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.4, ALogP 4.34, HBA 5, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNC3)cc1
InChIKey: GBFYDRUIMVRLQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 271.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.42, ALogP 2.83, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNC3)cc1
InChIKey: ZHOQJWCJXTYOJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.41, ALogP 2.11, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1CC
InChIKey: SXUTWMUWKOLBDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.45, ALogP 5, HBA 7, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnn2c1
InChIKey: KBVZETYUCGGMRC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.45, ALogP 4.05, HBA 8, HBD 1, PSA 86.34, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: SJEXHCXVYRSGOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.41, ALogP 3.53, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: GMERDIDMCRTDQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.32, ALogP 4.56, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIKey: MURSURAGJUIOCO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.37, ALogP 4.28, HBA 4, HBD 0, PSA 42.31, QED 0.62
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C
InChIKey: GPXPDUOFHSGRBJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.48, ALogP 4.36, HBA 8, HBD 1, PSA 86.34, QED 0.41
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C
InChIKey: DLACNDICKJWAMH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.53, ALogP 5.17, HBA 8, HBD 1, PSA 86.34, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C2=CCCNC2)c2ccccc21
InChIKey: FJCCVABUDLXYAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.91, ALogP 3.97, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)n2cc(C3=CCCNC3)c3ccccc32)o1
InChIKey: AHMBKTMJOBDXMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.44, ALogP 2.86, HBA 6, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): COc1cc2ccccc2cc1-c1cccnc1
InChIKey: BOBLGZTWMWPSBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: HGVTZDORLFUYHV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: UKNMCVDZYVOEHH-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: GNKMXLHOOLZFRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 344.44, ALogP 2.95, HBA 5, HBD 0, PSA 51.54, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VRGOWRHHJHLAFC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.53, ALogP 5, HBA 8, HBD 1, PSA 86.34, QED 0.33
Compound (SMILES): COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
InChIKey: HSQPJHLNSQHIOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1cc(Cl)n(CS(=O)(=O)n2cc(C3=CCCNC3)c3ccccc32)n1
InChIKey: GAYQDWLUBHUGLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.9, ALogP 3.01, HBA 6, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: QUUSSZWUXRDTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(I)cc2)c2ccccc12
InChIKey: OKUUVDKNWDYXIC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.37, ALogP 4.12, HBA 4, HBD 0, PSA 42.31, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1Cc1ccccc1
InChIKey: MVZAPDAYTFZUSI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.58, ALogP 5.64, HBA 8, HBD 1, PSA 86.34, QED 0.27
Compound (SMILES): CCc1c(C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: WHYDOZDJTWFLEP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.45, ALogP 4.13, HBA 7, HBD 2, PSA 97.34, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1
InChIKey: PZAWPDKWBFRVNN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.5, ALogP 3.82, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1
InChIKey: IXXUMGONMOKOCS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 384.5, ALogP 3.52, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): CCc1c(C(N)=O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: UMFUSRXYNCISOO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.47, ALogP 3.53, HBA 7, HBD 2, PSA 103.13, QED 0.44
Compound (SMILES): CCc1c(C(=O)NC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: XSUGKVVBKGFATM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.5, ALogP 3.79, HBA 7, HBD 2, PSA 89.14, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: FUQPHANCZOHROJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.89, ALogP 4, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: IESOOSVTIWWTHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.45, ALogP 4.36, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: QJJTZXGUGNJLGS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.49, ALogP 3.1, HBA 5, HBD 1, PSA 68.33, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: NONBRWFULHRYKS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.37, ALogP 4.82, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand
Measurement: Ki = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O
InChIKey: AKYHKWQPZHDOBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCOCC3)c2=O)cc1
InChIKey: HGCYNEZZLJDDFB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.6, ALogP 3.46, HBA 8, HBD 2, PSA 88.49, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: OMSIMAMRRSQWSL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.38, ALogP 2.04, HBA 8, HBD 1, PSA 116.38, QED 0.6
Compound (SMILES): NC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: NXYXZENOSBBJOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.31, ALogP 1.73, HBA 7, HBD 2, PSA 125.33, QED 0.59
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DZZVPUCUVGTNHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 419.94, ALogP 2.53, HBA 4, HBD 1, PSA 77.37, QED 0.61
Compound (SMILES): c1ccc2cc(-c3cnco3)ccc2c1
InChIKey: UQGCSVOKHFBQIP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 195.22, ALogP 3.49, HBA 2, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(C(=O)O)c2)cn2nc(-c3ccco3)nc12
InChIKey: FOUVGAYSULDKGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.3, ALogP 2.33, HBA 7, HBD 2, PSA 119.54, QED 0.59
Compound (SMILES): Nc1nc(-c2cccnc2)cn2nc(-c3ccco3)nc12
InChIKey: RAQPHLZSJSRNQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.28, ALogP 2.03, HBA 7, HBD 1, PSA 95.13, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: XSCJJQLOBRASRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.99, ALogP 3.31, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KJHFLHCKJCJDEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.99, ALogP 3.3, HBA 4, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)cn2nc(-c3ccco3)nc12
InChIKey: IKTAYEFZEQOLFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.25, ALogP 2.23, HBA 7, HBD 1, PSA 95.38, QED 0.6
Compound (SMILES): Nc1nc(-c2cccc3ccccc23)cn2nc(-c3ccco3)nc12
InChIKey: TYLVOLSRSSGIOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 327.35, ALogP 3.79, HBA 6, HBD 1, PSA 82.24, QED 0.53
Compound (SMILES): CCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NZJHFPDRRKJWFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.97, ALogP 2.92, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): COc1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: IARFMQDFBJWHDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Nc1nc(-c2cccc3cccnc23)cn2nc(-c3ccco3)nc12
InChIKey: XUMMIOPVHOBLRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.34, ALogP 3.18, HBA 7, HBD 1, PSA 95.13, QED 0.53
Compound (SMILES): Nc1nc(-c2cncnc2)cn2nc(-c3ccco3)nc12
InChIKey: XYMBJXXAHCQYPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 279.26, ALogP 1.42, HBA 8, HBD 1, PSA 108.02, QED 0.59
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VFBQYYRPOZMAQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.98, ALogP 3.06, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LYGRHTQELOUVEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.03, ALogP 3.84, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: LERAXQLVZTWFBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.39, ALogP 2.77, HBA 7, HBD 2, PSA 111.34, QED 0.58