lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/Tcf4 (unknown origin) in human SW480 cells assessed as reduction in cyclin D1 level qRT-PCR analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) by radiometric assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nc(Br)cn1C)N(C)C
InChIKey: BLXVYQSFONFXJI-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.18, ALogP 1.9, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) by radiometric assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: UBKCVLVAEFXGTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.58, ALogP 2.93, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: SSEDQERECATUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 485.6, ALogP 2.89, HBA 10, HBD 2, PSA 133.13, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1
InChIKey: KZKOIZXRAQJRPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)s1
InChIKey: AEIHOULIOWEFLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(O)cc3)ncc2C#N)s1
InChIKey: YVRLFXOPNVVCQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: QRTGRZYUIZLJET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.66, ALogP 4.38, HBA 9, HBD 2, PSA 109.34, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: WUTFIZGMCPBYJH-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.53, ALogP 4.24, HBA 7, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46