lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GDDBBINSPFXMKT-PPHZAIPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: KYPRCPIEBXYIAR-VWLOTQADSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 645.78, ALogP 4.11, HBA 10, HBD 4, PSA 176.61, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FYLZETVUGWJRIK-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 661.76, ALogP 4.6, HBA 9, HBD 4, PSA 176.61, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: YCKNYAZFPVOKTN-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 700.8, ALogP 5.08, HBA 9, HBD 5, PSA 192.4, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C
InChIKey: LZLVXOUQSNOSCL-SANMLTNESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 613.72, ALogP 4.02, HBA 9, HBD 4, PSA 176.61, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: TVPSJQIEGFPHDV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 576.66, ALogP 5.17, HBA 8, HBD 3, PSA 147.51, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: XTYVWLNNUKIEBG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1cccc(F)c1
InChIKey: NVSQVRFOVAFHAL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(F)cc1
InChIKey: AZLAFCAERPLUTD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1
InChIKey: FXSMHFOLAPYERG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 655.55, ALogP 5.93, HBA 8, HBD 3, PSA 147.51, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: UXKLXWUPKCCRON-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 606.68, ALogP 5.18, HBA 9, HBD 3, PSA 156.74, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: AHJAPGPWWMVZDJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 612.71, ALogP 4.72, HBA 9, HBD 3, PSA 164.58, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: OCJVGCOMWKKZEN-TVWVQYNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: BSABEXCGYNCVLE-XFBAUXGISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.69, ALogP 5.15, HBA 6, HBD 2, PSA 87.49, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2cccnc2s1
InChIKey: VCFBBMLFDTXNGZ-FKHBXXRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 524.71, ALogP 4.61, HBA 8, HBD 2, PSA 100.38, QED 0.56
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ncccc2o1
InChIKey: XQBNFJHPVDSLIM-LVAYKHKPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508.64, ALogP 4.14, HBA 8, HBD 2, PSA 113.52, QED 0.59
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: KGKXAKYOMFUCOT-HEMRQEIGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 534.68, ALogP 4.65, HBA 8, HBD 2, PSA 113.52, QED 0.53
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P05556
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P32297
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: P43681
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: P43681
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: P32297
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: P32297
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: P32297
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: P32297
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): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-DQEYMECFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-LOSJGSFVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1
InChIKey: JPMRNEDMPONOSJ-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 459.55, ALogP 3.24, HBA 6, HBD 6, PSA 117.61, QED 0.2
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 = 0.3388 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 = 2.884 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 = 7.762 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 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 337.43, ALogP 1.37, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(N2C[C@@H]3CCN[C@@H]3C2)n1
InChIKey: NYYPIILFTSLVAW-DOTOQJQBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 1.51, HBA 5, HBD 2, PSA 70.15, QED 0.89
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 = 5623.41 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 = 7.586 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 = 2630.27 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 = 2.692 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 = 870.96 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 = 3.89 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 = 69.18 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 = 173.78 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 = 131.83 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 = 2.512 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 = 0.7244 nM (pChEMBL 9.140000343322754)
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 = 3.311 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 = 35.48 nM (pChEMBL 7.449999809265137)
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 = 25.7 nM (pChEMBL 7.590000152587891)
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 = 51.29 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 = 13.49 nM (pChEMBL 7.869999885559082)
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 = 38.9 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 = 2.239 nM (pChEMBL 8.649999618530273)
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 = 3.89 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 = 0.8913 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 = 0.2884 nM (pChEMBL 9.539999961853027)
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 = 16.6 nM (pChEMBL 7.78000020980835)
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 = 0.7762 nM (pChEMBL 9.109999656677246)
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 = 0.02455 nM (pChEMBL 10.609999656677246)
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 = 1.096 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 = 0.1995 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 = 0.0955 nM (pChEMBL 10.020000457763672)
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 = 0.3388 nM (pChEMBL 9.470000267028809)
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 = 0.2951 nM (pChEMBL 9.529999732971191)
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 = 0.0389 nM (pChEMBL 10.40999984741211)
Descriptors: MW 344.37, ALogP 2.27, HBA 4, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cc(C2CC3CCC2N3)on1
InChIKey: GEEFPQBPVBFCSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): Cl.Clc1ccc(C2=CC3CCC2N3)cn1
InChIKey: SETVVPWWTLYICC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 206.68, ALogP 2.25, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): Cl.Fc1ccc(C2=CC3CCC2N3)cn1
InChIKey: UGLJRYNQHXPWHB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 190.22, ALogP 1.74, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)C2CCC1N2.Cl
InChIKey: OOMMFEFJZMOUBP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 172.23, ALogP 1.6, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): C1=C(c2ccccn2)C2CCC1N2.Cl
InChIKey: SCHAHVISRGTANN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 172.23, ALogP 1.6, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): C1=C(c2cccs2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIKey: NVHREHKVMZTBNY-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 177.27, ALogP 2.27, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): C1=C(c2ccco2)C2CCC1N2.O=C(O)/C=C/C(=O)O
InChIKey: ATCOLZVHQWRDKH-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 161.2, ALogP 1.8, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C2=CC3CCC2N3)on1.O=C(O)/C=C/C(=O)O
InChIKey: OQDCRLXXZVFOJW-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.25, ALogP 1.37, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(C2=CC3CCC2[N+]3(C)C)on1.[I-]
InChIKey: KDYDVLJUWPKEQR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical membrane homogenate by beta-counting
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 205.28, ALogP 1.99, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCC2)cc1OC
InChIKey: CQGIUFASDNXPRB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.55, ALogP 4.03, HBA 6, HBD 0, PSA 77.96, QED 0.64
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
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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(Cl)ccc21
InChIKey: VIIOMZYIPJNUER-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
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.05, ALogP 5.78, HBA 6, HBD 1, PSA 97.8, QED 0.3
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
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.58, ALogP 5.41, HBA 6, HBD 1, PSA 97.8, QED 0.32
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2cccnc21
InChIKey: XDFFFPPAVUHKHP-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.59, ALogP 4.52, HBA 7, HBD 1, PSA 110.69, QED 0.37