lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C
InChIKey: QWORJCLBNJDDNK-HXUWFJFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.5, ALogP 4.92, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: JFXUNHMGUSTRHG-DBRLUCFCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.49, ALogP 5.01, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2Cl)C1
InChIKey: LNMJTWIPIOLGNT-FCNRDGCESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 387.88, ALogP 5.1, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2Br)C1
InChIKey: DVLXIBNWLQXDTG-FCNRDGCESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.33, ALogP 5.21, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2OC(F)(F)F)C1
InChIKey: SQIPXGAJYDVRLC-FNTDYBJHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.43, ALogP 5.34, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): COc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: CZSBRVBLBITUPK-LVSMMTLPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.46, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: YZBCKGRTLJAHFB-UZHQLRPZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.45, ALogP 4.89, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIKey: QIFUSAXEZPLUKU-UZHQLRPZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.46, ALogP 5.77, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): Cc1ccc(C(=CCCN2CCCC(F)(C(=O)O)C2)c2ccc(C)s2)s1
InChIKey: ASGQHERGMDDNFR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 393.55, ALogP 5.14, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(O)C1(F)CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: KYVIFZVYZUQCME-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.44, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(=O)[C@@H]1CC[C@H]2CC[C@@H]1N2CCC=C(c1ccccc1)c1ccccc1
InChIKey: WRSAFOGQFQCOPC-LSQMVHIFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.51, ALogP 5.34, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccc(C(=CCCN2CCOC(C(=O)O)C2)c2ccc(C)s2)s1
InChIKey: MSZZEOFFGWPPTF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.03, HBA 5, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1ccc(C(=CCCN(C)[C@H]2CCC[C@@H]2C(=O)O)c2ccc(C)s2)s1
InChIKey: FKSUMLNBISKZLZ-WMZOPIPTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.59, ALogP 5.43, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cc1ccc(C(=CCCN(C)[C@H]2CCCC[C@@H]2C(=O)O)c2ccc(C)s2)s1
InChIKey: FYTXKVCIBOQTCL-HKUYNNGSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccc(C(=CCCN2C[C@@H]3[C@H](C2)[C@@H]3C(=O)O)c2ccc(C)s2)s1
InChIKey: JMFXQGNCJBXLCG-HGKCTWBKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.54, ALogP 4.51, HBA 4, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1ccc(C(=CCCN2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)c2ccc(C)s2)s1
InChIKey: JMFXQGNCJBXLCG-MNZLEMJZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.54, ALogP 4.51, HBA 4, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1ccc(C(=CCCN2CC[C@@H]3[C@H](C2)[C@@H]3C(=O)O)c2ccc(C)s2)s1
InChIKey: BDQIVTXBTQPEAM-OXFYSEKESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.57, ALogP 4.9, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cc1ccc(C(=CCCN2CC[C@H]3[C@@H](C2)[C@@H]3C(=O)O)c2ccc(C)s2)s1
InChIKey: BDQIVTXBTQPEAM-XAUMDUMWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.57, ALogP 4.9, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: DOUUUDLTKJRZKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 397.54, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: AKLPJZCEMGVEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 373.45, ALogP 2.77, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)CC1
InChIKey: XAAFLZSMNKTFIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 389.91, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)CC1
InChIKey: HJAPICCHMZJHCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.36, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: SFBGOEWONWATMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc23)CC1
InChIKey: QDYGSCKGDACLLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 411.57, ALogP 4.14, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(Br)cc23)CC1
InChIKey: KSZQAQVWGITECW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 468.8, ALogP 4.05, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: CCAKTJSSELVUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.35, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: ZCSOLFIUOVCXFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 466.38, ALogP 3.92, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3cc(Br)ccc32)cc1
InChIKey: GTYCKXAYIWTTCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 476.44, ALogP 4.52, HBA 5, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Br)cc23)CC1
InChIKey: SMQSRSQWGRDTCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.47, ALogP 4.91, HBA 5, HBD 0, PSA 45.55, QED 0.51
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(Br)cc23)CC1
InChIKey: ALROIZLRKPMQIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 513.26, ALogP 4.16, HBA 5, HBD 0, PSA 45.55, QED 0.53
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GCKDAWXMADDMLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 421.93, ALogP 3.81, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(Cl)cc23)CC1
InChIKey: DIZUUMPJYCDOHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 482.83, ALogP 4.44, HBA 5, HBD 0, PSA 45.55, QED 0.55
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Cl)cc23)CC1
InChIKey: LUSMKIZMIYMAQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.02, ALogP 4.8, HBA 5, HBD 0, PSA 45.55, QED 0.57
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc23)CC1
InChIKey: YBPWCFLZJNGMQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 433.96, ALogP 3.68, HBA 6, HBD 0, PSA 54.78, QED 0.61
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccc(Cl)cc32)cc1
InChIKey: AJQQBSCDJFVVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.99, ALogP 4.41, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3cc(OC)ccc3OC)c3cc(Cl)ccc23)CC1
InChIKey: DIADRQFTBQHTTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.99, ALogP 3.69, HBA 7, HBD 0, PSA 64.01, QED 0.56
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc4ccccc4c3)c3cc(Cl)ccc23)CC1
InChIKey: UGQOVXDXUKSPEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454, ALogP 4.83, HBA 5, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3cc(Cl)ccc23)CC1
InChIKey: FQELGEQWCXYSFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells by glass fiber filtration assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.8, ALogP 4.05, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCOCC2)cc1
InChIKey: QOTOHHRBFZRQIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.48, ALogP 3.13, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): O=c1cc(OCCOc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: BMCQCQBJDOTTHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.5, ALogP 3.91, HBA 6, HBD 0, PSA 52.93, QED 0.45
Compound (SMILES): CN1CCC(Oc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2)C1
InChIKey: UULNBRJDGOKKRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.46, ALogP 3.5, HBA 5, HBD 0, PSA 43.7, QED 0.66
Compound (SMILES): O=c1cc(OCc2ccccc2F)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: GJOARULBWVWENP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2cccc(F)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: RRRMNLLTGSQHGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccccc2Cl)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: KIDKROUQSPXENS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: LSDCVVODSBVDMA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: JLBZQGVJKAWCSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): COc1ccc(COc2ccn(-c3ccc(OCCN4CCCC4)cc3)c(=O)c2)cc1
InChIKey: ZITSWKKGCZZGDB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.51, ALogP 3.9, HBA 6, HBD 0, PSA 52.93, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(C(F)(F)F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: HPMOYSAWXGTKNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.48, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.48
Compound (SMILES): O=c1cc(OCc2ccc(-c3ccccc3)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: BCGCSLIVAXUDLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.58, ALogP 5.56, HBA 5, HBD 0, PSA 43.7, QED 0.32
Compound (SMILES): O=c1cc(OCc2ccc3ccccc3c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: OLOYPXPKAJGIQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.54, ALogP 5.04, HBA 5, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: IDUSSWFMSARUOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 4.51, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): O=c1cc(Oc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: HOZLKBNZZMDTTK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 4.63, HBA 5, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: LOVAEQYMKDVCHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.51, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: BZNSXKFFBJLSJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): O=c1cc(OCCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: CEJXFLYUJFNBHN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.5, ALogP 4.07, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: AITUVWNTUJSLMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.44, ALogP 3.36, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: BZUVXLPHVGFEJA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.5, ALogP 4.14, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CC(C)N(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)C(C)C
InChIKey: YHMGBTHOLTYBSS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 420.55, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CN(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)Cc1ccccc1
InChIKey: MGBCOVVRZAHNAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 440.54, ALogP 4.93, HBA 5, HBD 0, PSA 43.7, QED 0.35
Compound (SMILES): CC(CN(C)C)Oc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: QSOJLEDJFIANLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.47, ALogP 3.75, HBA 5, HBD 0, PSA 43.7, QED 0.6
Compound (SMILES): CN(C)CC(C)(C)Oc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: ZPONMQAJTFIAHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.5, ALogP 4.14, HBA 5, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): CN1CCCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: KTNRAOBLSVMKID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.51, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CN1CCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: JTXZPQNLRJKZDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): CCN(CC)CCNc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: CIMJGOFPRRZLKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.52, ALogP 4.17, HBA 5, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CCN(CC)CCN(C)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: YZYWRIRBKREDKI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.54, ALogP 4.19, HBA 5, HBD 0, PSA 37.71, QED 0.51
Compound (SMILES): CCN(CC)CCN(C(=O)OC)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: LLBBAYRFUOMWOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.33, HBA 6, HBD 0, PSA 64.01, QED 0.46
Compound (SMILES): C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JJXSOWGCBMOKAN-RDHZRAOUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.9, ALogP 3.19, HBA 7, HBD 3, PSA 95.95, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UIGXMDHXJHVCRH-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 437.9, ALogP 2.16, HBA 8, HBD 4, PSA 116.18, QED 0.48
Compound (SMILES): C[C@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ISWDSSLQPWZBQP-CJSHNAGXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.93, ALogP 2.55, HBA 8, HBD 4, PSA 116.18, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ISWDSSLQPWZBQP-XQXIYPLZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.93, ALogP 2.55, HBA 8, HBD 4, PSA 116.18, QED 0.47
Compound (SMILES): C=C[C@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VOCUUPXEOMTHGZ-GLUYVPOKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 463.94, ALogP 2.72, HBA 8, HBD 4, PSA 116.18, QED 0.42
Compound (SMILES): C=C[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VOCUUPXEOMTHGZ-ZRXGRRBWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 463.94, ALogP 2.72, HBA 8, HBD 4, PSA 116.18, QED 0.42
Compound (SMILES): C=CCC(O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBXCGROOPQBZRX-XXGBSEDBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.97, ALogP 3.11, HBA 8, HBD 4, PSA 116.18, QED 0.39
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](CF)[C@H]1O
InChIKey: FGQFKXHQFWQZRX-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 439.89, ALogP 3.14, HBA 7, HBD 3, PSA 95.95, QED 0.56
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](C(F)F)[C@H]1O
InChIKey: RVEQZNWBFLPFSQ-GFEQUFNTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 457.88, ALogP 3.44, HBA 7, HBD 3, PSA 95.95, QED 0.54
Compound (SMILES): COC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XMGIFDIIVPHQCO-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 451.93, ALogP 2.82, HBA 8, HBD 3, PSA 105.18, QED 0.53
Compound (SMILES): CCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SZRCSUOGGWIDDD-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.96, ALogP 3.21, HBA 8, HBD 3, PSA 105.18, QED 0.49
Compound (SMILES): OCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KWXLNCJMDJXWSH-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.95, ALogP 2.18, HBA 9, HBD 4, PSA 125.41, QED 0.36
Compound (SMILES): CSC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JOWFALBNYGUOMM-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 468, ALogP 3.53, HBA 8, HBD 3, PSA 95.95, QED 0.51
Compound (SMILES): CCSC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PYRMJBKFRQRKKS-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 482.02, ALogP 3.92, HBA 8, HBD 3, PSA 95.95, QED 0.47
Compound (SMILES): CS(=O)(=O)C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FFBHTFDZVVRHSO-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 499.99, ALogP 2.21, HBA 9, HBD 3, PSA 130.09, QED 0.47
Compound (SMILES): CC(C)(O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QCYQTUIEIVHBPM-MJCUULBUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 465.96, ALogP 2.94, HBA 8, HBD 4, PSA 116.18, QED 0.46
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](C2(O)CC2)[C@H]1O
InChIKey: MMQLBXHQPGPQNJ-MJCUULBUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.94, ALogP 2.69, HBA 8, HBD 4, PSA 116.18, QED 0.46
Compound (SMILES): COC(=O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AYBPPTQVTACQNX-SLHNCBLASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 465.91, ALogP 2.34, HBA 9, HBD 3, PSA 122.25, QED 0.49
Compound (SMILES): CCC(=O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YJRGLITVAGQYEQ-LXHROKJGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.94, ALogP 3.15, HBA 8, HBD 3, PSA 113.02, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@H]2O[C@@H](c3ccc(Cl)c(Cc4ncc(-c5ccco5)s4)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: IZJGHHDMKNZABK-TVMVJRKWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 576.09, ALogP 3.95, HBA 9, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): CN1C(=O)C(c2ccccc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: RXVFRMXAXTXYKU-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.4, ALogP 5.13, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CNc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: APRXYRORERCWAV-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.48, ALogP 3.48, HBA 7, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: UOVILLRJCVEGLB-NSHDSACASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.5, ALogP 3.87, HBA 7, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(N)c4ncn(C)c43)s2)c1
InChIKey: DYHUWKGUGOWLTH-VIFPVBQESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.45, ALogP 3.02, HBA 7, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): CNc1nc2sc(-c3ccc(CNC(C)=O)cc3)nc2c2c1ncn2C
InChIKey: PJXWJWYSUNYZCE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CNc1nc2sc(-c3cccc(C(C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: APRXYRORERCWAV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.48, ALogP 3.48, HBA 7, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CNc1nc2sc(-c3cccc([C@@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: APRXYRORERCWAV-SNVBAGLBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.48, ALogP 3.48, HBA 7, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c43)s2)c1
InChIKey: ZVUCFOHZAAZCDJ-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.47, ALogP 4.42, HBA 7, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCCN)c4ncn(C)c43)s2)c1
InChIKey: AWIZQQJUTBQAHA-NSHDSACASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.52, ALogP 2.81, HBA 8, HBD 3, PSA 110.75, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NC(=O)N(C)C)c4ncn(C)c43)s2)c1
InChIKey: VEXNVTMKCXBZLG-NSHDSACASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.53, ALogP 3.54, HBA 7, HBD 2, PSA 105.04, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(N(C)C)c4ncn(C)c43)s2)c1
InChIKey: YLSXXNXXOXSCDP-NSHDSACASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.5, ALogP 3.51, HBA 7, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): COc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: NOGGSBMPFPAFIZ-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.46, ALogP 3.45, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: UOVILLRJCVEGLB-LLVKDONJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.5, ALogP 3.87, HBA 7, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CCNc1nc2sc(-c3cccc(C(C)(C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: YGIHOHFWAITTCE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.53, ALogP 4.05, HBA 7, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4(C)CC4)c3)nc2c2c1ncn2C
InChIKey: XIYMUIZKQDEJAQ-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.57, ALogP 4.65, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)COCC)c3)nc2c2c1ncn2C
InChIKey: ATMHBIQVUIHWIU-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.56, ALogP 3.89, HBA 8, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: BPHABENYMWHGQU-LBPRGKRZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.56, ALogP 2.99, HBA 8, HBD 3, PSA 113.83, QED 0.4
Compound (SMILES): CCNCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC)c4ncn(C)c43)s2)c1
InChIKey: UTBPDWDERXZGQX-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.57, ALogP 3.46, HBA 8, HBD 3, PSA 96.76, QED 0.39
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cc(C)on4)c3)nc2c2c1ncn2C
InChIKey: LKTZHFSCSYUAPA-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.55, ALogP 4.46, HBA 9, HBD 2, PSA 110.76, QED 0.38
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cccc(S(C)(=O)=O)c4)c3)nc2c2c1ncn2C
InChIKey: CTKSQKUNKKLBJD-HNNXBMFYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 534.67, ALogP 4.57, HBA 9, HBD 2, PSA 118.87, QED 0.31
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCN(C)CC4)c3)nc2c2c1ncn2C
InChIKey: PCINWVIVBPWHBQ-HNNXBMFYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.64, ALogP 4.2, HBA 8, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCNCC4)c3)nc2c2c1ncn2C
InChIKey: LIDBOKVSQPPGDE-AWEZNQCLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.61, ALogP 3.85, HBA 8, HBD 3, PSA 96.76, QED 0.4
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc4ccccc4cn3)cc2)n1
InChIKey: XSGPLYCLJZZSPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A expressed in Sf9 cells using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4