lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc2nc(-c3ccccc3)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YYPYZVJQCHYCQK-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 480.54, ALogP 4.64, HBA 5, HBD 1, PSA 92.87, QED 0.53
Compound (SMILES): O=C(Cc1ccc2nc(-c3cccc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ALCHMRILFLZKQW-ZJZGAYNASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): O=C(Cc1ccc2nc(-c3ccnc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ZIFKLSNKEKHEPU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.58, ALogP 5.18, HBA 6, HBD 1, PSA 105.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc2nc(-c3nccc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WNQUVFMTQYTVDH-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 531.58, ALogP 5.18, HBA 6, HBD 1, PSA 105.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: JUALUGRTNSEMOU-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 546.06, ALogP 5.83, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): Cc1ccc2nc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)sc2c1
InChIKey: LZMUUMQPYPLONE-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.09, ALogP 6.14, HBA 6, HBD 2, PSA 91.76, QED 0.34
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKNZINPMMJEGBZ-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: RVFJNYHTWITRPR-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKASLLLJKQKRRU-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2[nH]ncc2c1
InChIKey: BEPGPYPYXDEQLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.47, ALogP 1.65, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc[nH]n1
InChIKey: SJAGFBCJGSNQPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: KNQDHWMHVAYJFM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: QCSIHNOEHSYLBB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: OSGWOFWNJVTMHT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: HTGVYMXTLJPURK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1ccccc1F
InChIKey: WVOSXDSCNDOMKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.43, ALogP 1.17, HBA 5, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1F
InChIKey: IZYUODBKOLWUCU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: QBAZRGWJZAVPHA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(F)cc1
InChIKey: ZLUIASIZURRCLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: PRGFBSDODIVMEC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: ZGSVABNMWAZZER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.48, ALogP 1.56, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(C(=O)O)cc1
InChIKey: XTOSTJJWYUORHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 1.47, HBA 5, HBD 2, PSA 107.02, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1cc[nH]n1
InChIKey: FSDDYEPPFMTKJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1cc[nH]n1
InChIKey: RJCAOSHODRITLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP -0.25, HBA 6, HBD 2, PSA 111.29, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIKey: QADYIRXNRKTSKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 390.46, ALogP 1.04, HBA 6, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIKey: TUTHORKRSLVISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.45, ALogP 1.63, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: UZPFRNIRVSGNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Oc1ccccc1-c1ccccc1
InChIKey: AMXKQYCJPMKHTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Oc1ccccc1-c1ccccc1
InChIKey: DNTKYOUMXYVERP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): c1cncc(N2C[C@H]3CCN[C@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2C[C@@H]3CCN[C@@H]3C2)c1
InChIKey: HMWDILXJWAOEJT-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cnc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: YGLBVBUEWBUPGX-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 190.25, ALogP 0.13, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RUJXVMHQWGWXFX-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 337.43, ALogP 1.37, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@@H]3CNC[C@@H]32)n1
InChIKey: SGYOJPAGCZPMDP-WBVHZDCISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.43, ALogP 1.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: TYCLWSPRQLQAOQ-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.4, ALogP 1.69, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1
InChIKey: PCOJGIBJIBIXAZ-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.4, ALogP 1.84, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: QLTSLQVAFRYRMT-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 336.44, ALogP 1.98, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: UFYPVNXQXZLGCA-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 2.12, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: PIRNCZHMISRBJG-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 323.4, ALogP 1.06, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: RNOQMFLTYWESRB-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.43, ALogP 1.1, HBA 5, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAKORGVUGXHXHC-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 337.43, ALogP 1.4, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC(NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1)c1ccccc1
InChIKey: PDPCMTBDWRHVEZ-VHRNVKJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 337.43, ALogP 1.62, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: IDWLDVTUHLGPAB-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.29, ALogP 2.37, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: HAJKIYUDWKXUFT-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.82, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: DHBQGQVNWWGSBS-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.27, ALogP 1.99, HBA 5, HBD 2, PSA 70.15, QED 0.72
Compound (SMILES): CC(C)c1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: STEGDORTCWIWKF-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.45, ALogP 2.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: JFNIDOODFZIFIJ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.45, ALogP 2.17, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)n2)c1
InChIKey: DCPRUMXYQANTJY-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 337.43, ALogP 2, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)n1
InChIKey: FECJFDBFHFMQAE-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.35, ALogP 1.66, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): C[C@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-JCGIZDLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)c1ccccc1
InChIKey: MRWXXCJABKSUFB-OLMNPRSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OALUAJKYONQDDJ-HDICACEKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.44, ALogP 2.01, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: GZTZNPOVVADJOY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.41, ALogP 2.69, HBA 4, HBD 2, PSA 57.26, QED 0.84
Compound (SMILES): O=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1
InChIKey: JWKDBRKIWJOAOQ-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 348.45, ALogP 1.94, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NC1CCc2ccccc21)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: JRBPWKGPYGZYOP-XEWABKELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.45, ALogP 2.15, HBA 4, HBD 2, PSA 57.26, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1F)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: OGQBYVWPWZZUHV-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.43, ALogP 1.85, HBA 4, HBD 2, PSA 57.26, QED 0.86
Compound (SMILES): O=C(Nc1cccc(I)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ASWDXEFDHPPGDW-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 434.28, ALogP 2.59, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: FUTUTLPXDGYCPP-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.47, ALogP 2.78, HBA 5, HBD 2, PSA 66.49, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PRTCMGZKZBJAKA-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 342.83, ALogP 2.64, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: CHTSJDWGPXNYCW-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 322.41, ALogP 2.3, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIKey: HDSXKNDTCFJHHH-CALCHBBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 336.44, ALogP 2.61, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc(OC)c1
InChIKey: XYRGDXZYWKJQRA-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.44, ALogP 2.01, HBA 6, HBD 2, PSA 75.72, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: NDIIIBWDLSHXIG-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 344.37, ALogP 2.27, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2ccccc21
InChIKey: OSSFWZIKAGQQEL-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.6, ALogP 5.13, HBA 6, HBD 1, PSA 97.8, QED 0.35
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2ccc(F)cc21
InChIKey: GDYPRBAADFBBDH-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2cc(F)ccc21
InChIKey: LOGNSLPWOMNXTI-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)c(F)c3o2)c2ccccc21
InChIKey: FFKODGIPAJTKDS-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)c(F)c3o2)c2cc(F)ccc21
InChIKey: CYLZWGSNSREJFE-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 569.58, ALogP 5.41, HBA 6, HBD 1, PSA 97.8, QED 0.32
Compound (SMILES): O=C(Cc1ccc2nc(-c3nccc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WNQUVFMTQYTVDH-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 531.58, ALogP 5.18, HBA 6, HBD 1, PSA 105.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: JUALUGRTNSEMOU-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 546.06, ALogP 5.83, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKNZINPMMJEGBZ-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: RVFJNYHTWITRPR-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKASLLLJKQKRRU-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2[nH]ncc2c1
InChIKey: BEPGPYPYXDEQLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.47, ALogP 1.65, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc[nH]n1
InChIKey: SJAGFBCJGSNQPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: KNQDHWMHVAYJFM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: QCSIHNOEHSYLBB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: OSGWOFWNJVTMHT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: HTGVYMXTLJPURK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1ccccc1F
InChIKey: WVOSXDSCNDOMKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 1.17, HBA 5, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1F
InChIKey: IZYUODBKOLWUCU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: QBAZRGWJZAVPHA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(F)cc1
InChIKey: ZLUIASIZURRCLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: PRGFBSDODIVMEC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: ZGSVABNMWAZZER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.48, ALogP 1.56, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(C(=O)O)cc1
InChIKey: XTOSTJJWYUORHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 1.47, HBA 5, HBD 2, PSA 107.02, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1cc[nH]n1
InChIKey: FSDDYEPPFMTKJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1cc[nH]n1
InChIKey: RJCAOSHODRITLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 350.4, ALogP -0.25, HBA 6, HBD 2, PSA 111.29, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIKey: QADYIRXNRKTSKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 1.04, HBA 6, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIKey: TUTHORKRSLVISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 359.45, ALogP 1.63, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: UZPFRNIRVSGNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Oc1ccccc1-c1ccccc1
InChIKey: AMXKQYCJPMKHTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Oc1ccccc1-c1ccccc1
InChIKey: DNTKYOUMXYVERP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CCc1ccc2nc(N3CCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: YMYWRNREHHLJKZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3730 nM (pChEMBL 5.427999973297119)
Descriptors: MW 254.38, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRRAUGJKMHOFMD-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2448 nM (pChEMBL 5.611000061035156)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): S=C(NCc1cccnc1)c1ccccc1
InChIKey: DLRDKFCFIJLYLT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1000000 nM (pChEMBL 3)
Descriptors: MW 228.32, ALogP 2.55, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: PKTOLJZCUIVPGI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.35, ALogP 1.71, HBA 5, HBD 2, PSA 63.81, QED 0.55
Compound (SMILES): O=C1C(=O)N(CCS(=O)(=O)c2ccccc2)c2ccc(F)cc21
InChIKey: RFOUVFXWSFJGGM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.34, ALogP 1.83, HBA 4, HBD 0, PSA 71.52, QED 0.8