lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COC5CCC5)CC4)c23)cc1
InChIKey: USMIJMCSUKHYTJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.53, ALogP 5.14, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): CN1CCCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: PTJBNMRRKPFUAS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.65, ALogP 5.47, HBA 6, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CN(C)CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KQEOVQWECVSWLK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 396.56, ALogP 4.15, HBA 6, HBD 0, PSA 41.49, QED 0.56
Compound (SMILES): CN1CCC(OCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: KATQWVSENDKVPU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.57, ALogP 4.3, HBA 6, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): CN1CCC(OCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1
InChIKey: NHYAEMRTBZIADZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CN(C)CCOCC1CCN(c2nc(N3CCC(C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1
InChIKey: KLTBWWIMYDQNNO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.69, ALogP 3.46, HBA 8, HBD 1, PSA 87.82, QED 0.44
Compound (SMILES): CC(C)OCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: XTRBWKGIDKDFIL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.52, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COC5CCOC5)CC4)c23)cc1
InChIKey: KVJCTOTZDHIHMR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.53, ALogP 4.38, HBA 6, HBD 0, PSA 47.48, QED 0.64
Compound (SMILES): Fc1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1
InChIKey: BGJIMMZWKMPORV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: YAUJURRFAASVPR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.58, ALogP 3.89, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CC(C)c1cc2c(N3CCC(COCCN4CCOCC4)CC3)ncnc2s1
InChIKey: UGYZSFXYBWEDSY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.58, ALogP 3.38, HBA 7, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: LJGVVXQXHWOACA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCOCC5)CC4)c23)cc1
InChIKey: LLVQGUMUAHSBRM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.59, ALogP 4.06, HBA 7, HBD 0, PSA 50.72, QED 0.5
Compound (SMILES): FC1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DYRMAJZAVVZVNB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.64, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCN4CCOCC4)CC3)c12
InChIKey: QKQSYAPBQYCRBZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.58, ALogP 3.13, HBA 7, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c12
InChIKey: LBDIZRVNQSNAMU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.61, ALogP 4.28, HBA 6, HBD 0, PSA 41.49, QED 0.65
Compound (SMILES): CC(C)c1cc2c(N3CCC(COCCC4CCCCN4C)CC3)ncnc2s1
InChIKey: XGVSJGUVIVDCEK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.64, ALogP 4.92, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): FC1(F)CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: HYVQPJKJTRALJQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.58, ALogP 4.93, HBA 6, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COCCN5CC6CC5CO6)CC4)c23)cc1
InChIKey: FFEGRFNATRCUQE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.61, ALogP 4.06, HBA 7, HBD 0, PSA 50.72, QED 0.51
Compound (SMILES): O=C1CN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CCN1
InChIKey: OIUAWKHKQSAVHO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.6, ALogP 3.02, HBA 7, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): NC(=O)C1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: CLYSPMDLMVJXHL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.62, ALogP 3.4, HBA 7, HBD 1, PSA 84.58, QED 0.51
Compound (SMILES): CC(=O)NC1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: WUQBAJKOFQHUHB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.65, ALogP 3.8, HBA 7, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): NC(=O)C1CCCN1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: BASUABXUMPAUIH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.62, ALogP 3.54, HBA 7, HBD 1, PSA 84.58, QED 0.51
Compound (SMILES): F[C@@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DYRMAJZAVVZVNB-HXUWFJFHSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.64, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): F[C@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DYRMAJZAVVZVNB-FQEVSTJZSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.64, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCC4CCCCN4C)CC3)c12
InChIKey: HXLNLEAXZOBECM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.64, ALogP 4.67, HBA 6, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): CN1CCCC1CCOCC1CCN(c2ncnc3scc(-c4cccc(F)c4)c23)CC1
InChIKey: DXIYYMCNYDEDTP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.62, ALogP 5.21, HBA 6, HBD 0, PSA 41.49, QED 0.46
Compound (SMILES): CN1CCCCC1CCOCC1CCN(c2ncnc3scc(-c4cccc(F)c4)c23)CC1
InChIKey: DGIWDCGOLBUAPU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.64, ALogP 5.6, HBA 6, HBD 0, PSA 41.49, QED 0.42
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC5C(COCCN6CCCC6)C5C4)c23)cc1
InChIKey: KQZZFJQHRKMMKY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 420.58, ALogP 4.15, HBA 6, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC5C(COCCN6CCOCC6)C5C4)c23)cc1
InChIKey: XDCVPHGVHMXIQT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.58, ALogP 3.39, HBA 7, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): CN1CCCC1CCOCC1C2CN(c3ncnc4scc(-c5ccccc5)c34)CC12
InChIKey: MGKOYHODGDXJEX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 434.61, ALogP 4.54, HBA 6, HBD 0, PSA 41.49, QED 0.51
Compound (SMILES): F[C@H]1CCN(CCOCC2C3CN(c4ncnc5scc(-c6ccccc6)c45)CC23)C1
InChIKey: WUXNGNKVPHAHCJ-FKUUAESASA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.57, ALogP 4.1, HBA 6, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): F[C@@H]1CCN(CCOCC2C3CN(c4ncnc5scc(-c6ccccc6)c45)CC23)C1
InChIKey: WUXNGNKVPHAHCJ-NEYBNPPJSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.57, ALogP 4.1, HBA 6, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): NC(=O)[C@H]1CCCN1CCOCC1C2CN(c3ncnc4scc(-c5ccccc5)c34)CC12
InChIKey: DKNPTUZVJGECMN-KTNISTPSSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 463.61, ALogP 3.01, HBA 7, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CCCN1CCOCC1C2CN(c3ncnc4scc(-c5ccccc5)c34)CC12
InChIKey: DKNPTUZVJGECMN-GJFGYCNFSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 463.61, ALogP 3.01, HBA 7, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: AUFDRUJLIMQDQZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.73, ALogP 3.94, HBA 8, HBD 0, PSA 78.87, QED 0.39
Compound (SMILES): NC(=O)[C@H]1CCCN1CCOCC1C2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC12
InChIKey: AAFIZEFWYLOSAA-KTNISTPSSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.6, ALogP 3.15, HBA 7, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: LUVXOPFKBCEBIL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.6, ALogP 4.6, HBA 8, HBD 0, PSA 84.63, QED 0.27
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CC5C(COCCN6CC[C@H](F)C6)C5C4)c23)cc1
InChIKey: SPNRTCSZUUUYDZ-FKUUAESASA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.56, ALogP 4.24, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CC5C(COCCN6CC7CC6CO7)C5C4)c23)cc1
InChIKey: OOTPQZPAHPTHKP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 466.58, ALogP 3.67, HBA 7, HBD 0, PSA 50.72, QED 0.5
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNCC5CC5)CC4)c23)cc1
InChIKey: VNHYQFGSZWHGFW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.55, ALogP 4.57, HBA 5, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): CC1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: CWBDZGCJEFOUCK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.57, ALogP 4.92, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): CCCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: OELMPVSAWQPAJL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.53, ALogP 4.57, HBA 5, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): FC(F)CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: ADBVBMHOZGCOGZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.49, ALogP 4.43, HBA 5, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): COCCN(CCOC)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SEXSAICXFNPBDB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.61, ALogP 4.17, HBA 7, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CN(C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C1(CO)CCCC1
InChIKey: VBVVHNAEZMNZNA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.56, HBA 6, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): OC1CCCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: RTUHGNFNPBJYAU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.57, ALogP 4.03, HBA 6, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CN5CCOC(c6ccccc6)C5)CC4)c23)cc1
InChIKey: OPIOUTYIFGUUBV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.64, ALogP 5.65, HBA 6, HBD 0, PSA 41.49, QED 0.38
Compound (SMILES): CN(C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C(CO)Cc1ccccc1
InChIKey: JECIAXPQGLCQHS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.63, ALogP 4.86, HBA 6, HBD 1, PSA 52.49, QED 0.43
Compound (SMILES): CN1CCCC1CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: WWIMWVVXMBIKLF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.64, ALogP 4.65, HBA 6, HBD 1, PSA 44.29, QED 0.55
Compound (SMILES): CC(C)(CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)N1CCOCC1
InChIKey: MVGPWAZXISKOAC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.67, ALogP 4.28, HBA 7, HBD 1, PSA 53.52, QED 0.56
Compound (SMILES): CN(C)C1CCCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: HEEOIBYZNWLVMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.64, ALogP 4.6, HBA 6, HBD 0, PSA 35.5, QED 0.59
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNCc5ccco5)CC4)c23)cc1
InChIKey: UIDLLMJWLSEICL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.54, ALogP 4.96, HBA 6, HBD 1, PSA 54.19, QED 0.49
Compound (SMILES): CC(C)N(CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C(C)C
InChIKey: YNCCJCLBGUFOFB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.68, ALogP 5.28, HBA 6, HBD 1, PSA 44.29, QED 0.45
Compound (SMILES): NCCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: RMUNSFIVFZDDKJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.52, ALogP 3.12, HBA 6, HBD 2, PSA 67.07, QED 0.66
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNC5CCC5)CC4)c23)cc1
InChIKey: JDWNGZFYBXFOOU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.55, ALogP 4.72, HBA 5, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): OCC1CCCN1CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SVYXTYIVXDKQGY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.57, ALogP 4.03, HBA 6, HBD 1, PSA 52.49, QED 0.69
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNCc5ccccn5)CC4)c23)cc1
InChIKey: QMAOFELLBUSCPY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.57, ALogP 4.76, HBA 6, HBD 1, PSA 53.94, QED 0.49
Compound (SMILES): O[C@H]1CN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C[C@@H]1N1CCCC1
InChIKey: STYSGPXOQINMPE-GOTSBHOMSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 463.65, ALogP 3.72, HBA 7, HBD 1, PSA 55.73, QED 0.62
Compound (SMILES): COC1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DHKQQYYRRQNKQA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.57, ALogP 4.3, HBA 6, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNCc5cccs5)CC4)c23)cc1
InChIKey: FGVMKDCOAGQONL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 420.61, ALogP 5.43, HBA 6, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): Fc1ccc(C2CCN(CC3CCN(c4ncnc5scc(-c6ccccc6)c45)CC3)C2)cc1
InChIKey: AINMGVPVXSSKBQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.63, ALogP 6.2, HBA 5, HBD 0, PSA 32.26, QED 0.35
Compound (SMILES): CN(C)CCN(C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: VBQHDWYHHLEMGL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 409.6, ALogP 4.07, HBA 6, HBD 0, PSA 35.5, QED 0.59
Compound (SMILES): CN(C)CCCN(C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: LEPHXULGNCNFIV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 423.63, ALogP 4.46, HBA 6, HBD 0, PSA 35.5, QED 0.53
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CN5CCC5)CC4)c23)cc1
InChIKey: HAKVJWZAHQLEIL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.52, ALogP 4.28, HBA 5, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CNC5CC5)CC4)c23)cc1
InChIKey: BNKPGXYEDPWFAT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.52, ALogP 4.33, HBA 5, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): CN(C)C1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1
InChIKey: CEEORASGEKLLNE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.64, ALogP 4.6, HBA 6, HBD 0, PSA 35.5, QED 0.59
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(CN5CCC(N6CCCC6)C5)CC4)c23)cc1
InChIKey: FSNHBONVLSYMPK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.65, ALogP 4.74, HBA 6, HBD 0, PSA 35.5, QED 0.56
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(CNC5CC5)CC4)c23)cc1
InChIKey: SDJQBCZXYZNAFS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.51, ALogP 4.47, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(CNC5CCC5)CC4)c23)cc1
InChIKey: YNPIGAQWXNCLCO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.54, ALogP 4.86, HBA 5, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): CN(C)C1CCCN(CC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)C1
InChIKey: CLSPMTVILWJMIR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.63, ALogP 4.74, HBA 6, HBD 0, PSA 35.5, QED 0.56
Compound (SMILES): CN1CCCCC1CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: WAMMFXAGGZPRPK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 449.67, ALogP 5.04, HBA 6, HBD 1, PSA 44.29, QED 0.51
Compound (SMILES): CN(C)[C@@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: ZEXIDUUQTQWLDA-HXUWFJFHSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.61, ALogP 4.21, HBA 6, HBD 0, PSA 35.5, QED 0.62
Compound (SMILES): CN(CCC1CCCN1C(=O)OC(C)(C)C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: YOWBCPUSBOPPMF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.73, ALogP 6.05, HBA 7, HBD 0, PSA 61.8, QED 0.39
Compound (SMILES): CN(CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)CC1CCCN1
InChIKey: JZVFEMOMOICKER-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.61, ALogP 4.26, HBA 6, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CN1CCCC1CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KCBBUCIUHGINFU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.61, ALogP 4.26, HBA 6, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: RUSUEDHOOJCQAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JHIMXRUEVXVGQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCC3)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: COLRZACLOYWXFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 527.04, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: KLMACCOKVQLJOP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.47, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: PASOHWKOSSJVIP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.05, ALogP 5.12, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)c2)CC1
InChIKey: AZKDJOKUTCFNPW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: QOKCMTMJLPXUCG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.6, ALogP 3.47, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): Cc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JNXQAFRSWHNMCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: UDBQLQGQDZZNDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 569.61, ALogP 5.26, HBA 5, HBD 2, PSA 99.6, QED 0.33
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2F)CC1
InChIKey: JVRDMJGJFNQUKX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)cc2Cl)CC1
InChIKey: WBJOSARDBDXRJA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: UVLZVNXOZCHYGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIKey: SPSTWGVOXKBKQB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 5.1, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: HUWDEOQKHDGFFT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.59, ALogP 4.66, HBA 6, HBD 2, PSA 112.49, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: ITPRJASSJJPUIP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): COc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: VBZFCIDTLVNLDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WXPYOZJMLRTXBF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.62, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: NQPYPIJYCVXIEY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: VWBRIMDBHZOBNY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.04, ALogP 4.52, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2c(F)cccc2F)CC1
InChIKey: QAXCJOGSOCVEML-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 4.52, HBA 5, HBD 2, PSA 99.6, QED 0.38