lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: IHVRKKHRASRKHU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.29, ALogP 2.82, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C#Cc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: KTFTXKOAKCNHNF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(CC(F)(F)F)cc2)n2ncnc2n1
InChIKey: XBIVLGNMWGHHLL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 307.28, ALogP 3.28, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
InChIKey: ROYIMTINMNZLOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.32, ALogP 3.79, HBA 6, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2ncnc2n1
InChIKey: IAAZASDRCXBBAZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.3, ALogP 4.83, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(C(C)(C)C)c(F)c2)n2ncnc2n1
InChIKey: UJADSHNYKLSXNU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.35, ALogP 3.61, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(Cl)c(F)c2)n2ncnc2n1
InChIKey: YBNMLGHHBLPENZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.69, ALogP 2.97, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: OIKAFCNSMKUYRB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: BWISZTGNXTUWEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.23, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCCC3)n2ncnc2n1
InChIKey: HLJDHIBNAUEZQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.35, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCO3)n2ncnc2n1
InChIKey: MFFBVLFWPMYFQD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 1.91, HBA 7, HBD 1, PSA 73.57, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1
InChIKey: IJQRIJIMSCXKII-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.34, ALogP 3.39, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(NC2Cc3ccccc3C2)n2ncnc2n1
InChIKey: POWHLNAIIIVHBA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 2.01, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(NC2Cc3ccc(F)cc3C2)n2ncnc2n1
InChIKey: KHDQRISTRZOHRU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.31, ALogP 2.15, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2Cc3ccc(Br)cc3C2)n2ncnc2n1
InChIKey: ZKKIRLXWIVAERA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.22, ALogP 2.77, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2CCc3ccccc3C2)n2ncnc2n1
InChIKey: BOTVJBHLFOCPPM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.35, ALogP 2.4, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2CCc3cc(F)ccc3C2)n2ncnc2n1
InChIKey: BXGYDZBWAZSHJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.34, ALogP 2.54, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2ncnc2n1
InChIKey: IZCPOZYAPNVKQK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.79, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1nc(C#Cc2cc(Cl)cc(C#N)c2)cs1
InChIKey: WJQVDPKXZRFKDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 258.73, ALogP 3.38, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc(C#N)c2)cs1
InChIKey: YNNDAGNEIADYLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 303.18, ALogP 3.49, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): Cc1nc(C#Cc2cc(I)cc(C#N)c2)cs1
InChIKey: GEBAHYAEJWVOES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 350.18, ALogP 3.33, HBA 3, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc([N+](=O)[O-])c2)cs1
InChIKey: UZBIVMHNLNUAGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 262.26, ALogP 2.9, HBA 4, HBD 0, PSA 56.03, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2cc(I)cc([N+](=O)[O-])c2)cs1
InChIKey: WNIZXOUNUCHBSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 370.17, ALogP 3.36, HBA 4, HBD 0, PSA 56.03, QED 0.33
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(Br)c2)cs1
InChIKey: NLMRKRZBBVZVQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 296.16, ALogP 3.75, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2cc(Br)cc(Br)c2)cs1
InChIKey: FWXCHAMXBMLXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 357.07, ALogP 4.38, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: ZGEXQIMQZVRTDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 236.25, ALogP 2.8, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2ccccn2)c1
InChIKey: MEZOEZSKPXUIJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPY from rat mGluR5 expressed in human HEK-293 cells by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 222.22, ALogP 2.49, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@H]([C@@H]2CC(=O)NC2=O)O[C@@H]1O
InChIKey: DHMXAXCAWHUFET-HVFQXGRFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Binding affinity at PKCgamma after 1 hr by luminescent kinase assay
Measurement: IC50 = 61970 nM (pChEMBL 4.210000038146973)
Descriptors: MW 415.57, ALogP 4.88, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIKey: QAOMWMNQOYMGAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: ZXMWELALLBODEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493.53, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: BWDSKXFAOOVNIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.6, ALogP 4.77, HBA 5, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: AXJKUGBCLQDCSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.62, ALogP 5.16, HBA 5, HBD 2, PSA 77.57, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=O)nc1
InChIKey: WFTHXNNAGZEORJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.57, ALogP 3.91, HBA 5, HBD 2, PSA 91.56, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1
InChIKey: IZPFISNXGGICOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 548.61, ALogP 4.78, HBA 6, HBD 2, PSA 73.39, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc[nH]1
InChIKey: CFLRUOHDQABKBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 3717 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.52, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncn1C
InChIKey: CNDIRRPUJPHPNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 495.55, ALogP 4.15, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C)n1C
InChIKey: QXEFSNYWAXGMIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.58, ALogP 4.46, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: QQJXFTZFVZPYLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.57, ALogP 3.25, HBA 6, HBD 2, PSA 96.49, QED 0.49
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: NLILIZRMANYJEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.6, ALogP 3.51, HBA 6, HBD 2, PSA 82.5, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NCCO)n1C
InChIKey: XRDYVAXJJGPOKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1
InChIKey: HHHCYGBOSKGTCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.63, ALogP 3.26, HBA 7, HBD 2, PSA 105.72, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: POEOLGFWKCXXLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 582.58, ALogP 2.7, HBA 7, HBD 3, PSA 133.79, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
InChIKey: MLNZIBYCRWGHKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 513.59, ALogP 4.45, HBA 6, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1
InChIKey: GEKPWMXRJXBTKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 555.63, ALogP 4.83, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1
InChIKey: HZCNXMGYWVMCDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: JGWBLISHUBMWNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.41, ALogP 4.45, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2cnc3ccccc3c2)ccn1
InChIKey: SQXGKHIWIOQBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 3.85, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): Fc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1
InChIKey: DHNCPDAAQLFCGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.37, ALogP 4.28, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): S=c1[nH]nc(-c2ccnc(Br)c2)n1-c1ccc2ccccc2c1
InChIKey: PBENNVNCWMGDNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.27, ALogP 4.91, HBA 4, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ncccc2c1
InChIKey: LBFHENIQUZDDQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Nc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: LYGMDOBOTXREEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.39, ALogP 3.73, HBA 5, HBD 2, PSA 72.52, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XIUOLJTWTRUVGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.54, ALogP 5.89, HBA 5, HBD 2, PSA 58.53, QED 0.42
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NCC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: KDXIUKJSJIVWEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.49, ALogP 4.97, HBA 5, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): FC(F)(F)c1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: GLJSXAABSWJMQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.31, ALogP 4.5, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): c1ccc2cc(-n3cnnc3-c3ccncc3)ccc2c1
InChIKey: GGWAOOWYPMJNDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: VXLMULPZNRPIGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-n3nnnc3-c3ccncc3)ccc2c1
InChIKey: FIRFEZGHWSFFGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Clc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: FAWRPRQGLZZDPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): N/N=c1\[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: JKYHDSFWUDAGSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.34, ALogP 2.19, HBA 5, HBD 2, PSA 84.88, QED 0.44
Compound (SMILES): Clc1nnn(-c2ccncc2)c1-c1ccc2ccccc2c1
InChIKey: YNZMOHOWKCZJJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3cnnn3-c3ccncc3)ccc2c1
InChIKey: HDRATJLMZLLEKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1
InChIKey: ARZYOUBGUUXNBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-n3nccc3-c3ccncc3)ccc2c1
InChIKey: XOKWABHONZKNCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-c3nnnn3-c3ccncc3)ccc2c1
InChIKey: UBAIOVJSAMIEER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): c1ccc2cc(-n3ccnc3-c3ccncc3)ccc2c1
InChIKey: QDRXGPKEZPUUTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by TR-FRET assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
InChIKey: ZVFOYXYQFFWDEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes BChE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.53, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIKey: OMZUZRPGDRFFGQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.47, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1)c1csc2ccccc12
InChIKey: QUZXJJNRZJWDOO-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.48, ALogP 5.27, HBA 6, HBD 1, PSA 75.48, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: KWVWKSYSKYACBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.54, ALogP 4.41, HBA 5, HBD 1, PSA 50.5, QED 0.7
Compound (SMILES): N#Cc1ccc(N2CCC(NCCC(O)c3csc4ccccc34)CC2)cc1
InChIKey: BLZFUNSVSSNHRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.54, ALogP 4.46, HBA 5, HBD 2, PSA 59.29, QED 0.65
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CBQYUAFRIGDERL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.51, ALogP 6.34, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): COC(=O)N1CC2C(N3CCCC3)CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: AXYUYAKZZNNKDG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2CCCC(N3CCCC3)C1CN2Cc1ccccc1
InChIKey: XSQRHBCVIUUUJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N\O)c1O
InChIKey: JLVVAYSKHQLKES-PLRJNAJWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): O=C1NC(=O)[C@H](c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): N=C(N)[C@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-GSVOUGTGSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS by microtiter plate assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@@H]1CCN1
InChIKey: JQAXMIRHPUQOBI-VKHMYHEASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS by microtiter plate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 99.14, ALogP -0.72, HBA 2, HBD 3, PSA 61.9, QED 0.3
Compound (SMILES): N=C(N)[C@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-SCSAIBSYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS by microtiter plate assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N=C(N)[C@@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N#Cc1ccc(C2CC(n3ccnc3)c3ccc4ccccc4c3O2)cc1
InChIKey: DUNNACINMFVVPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.41, ALogP 5.02, HBA 4, HBD 0, PSA 50.84, QED 0.51
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RGFFJLGDSFNWLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: NVWCZRPXYVDQEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.42, ALogP 3.04, HBA 6, HBD 2, PSA 99.36, QED 0.7
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N
InChIKey: KYDURMHFWXCKMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to GABA-A alpha2 (unknown origin)
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 354.39, ALogP 3.17, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): O=c1c2ccccc2nnn1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: JQQXUGWNTUCGOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 2.77, HBA 6, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=c1c2ccccc2nnn1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: VTPLXEUSMDJJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: GTEJVFXEOPITIQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.2, HBA 7, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: DMXFORFTCSBZNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 2.59, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XVVQTXOUNBDUSY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.7, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: RUFAUUMYKFPZQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 3.09, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: AAKZKXONERDTDD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: YWTAKDXVVAFCSC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: BODOHUCWCQTCDD-LBWKNVSKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 673.96, ALogP 6.73, HBA 7, HBD 1, PSA 90.28, QED 0.32
Compound (SMILES): COc1cccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)c1
InChIKey: MNADYPWSJDDNJK-SGOUQRLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): COc1ccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)cc1
InChIKey: JNQCYAPDXOOPBU-SGOUQRLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6C(F)(F)F)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YTWWSBXEMIYTEK-NGZBDLKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6cccc(C(F)(F)F)c6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOMHDKBUDDJYHQ-NGZBDLKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: AGHZIEXSJDHZPW-NGZBDLKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: JEZIOZMCMPTLRQ-RKYOAFJVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 659.94, ALogP 6.34, HBA 7, HBD 1, PSA 90.28, QED 0.36