lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: P49880
Assay: Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.94, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: CJZKOPDDNLGIFG-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: P49880
Assay: Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 364.37, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster Kc cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C
InChIKey: NPXDFDFFVQHAGH-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.48, ALogP 4.23, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1cc(C)c(Cl)c(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: SHJGYGDSHYNHFN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)CCCO4)CCCCC2)c1
InChIKey: WWFFMUFUVAQRMJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.54, ALogP 5.25, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(C#N)cc1)C(=O)c1ccccc1Cl
InChIKey: NUWZEFGBNQLRTH-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 355.83, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: PYGCFNZDSHYQIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 358.87, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: WMVHARKWMABWRW-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.45, ALogP 3.9, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1F
InChIKey: KPBKAGVIPGPRAK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 314.36, ALogP 3.41, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Br
InChIKey: VWUXTQITZZGXTQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 375.27, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I
InChIKey: APOKTNFWHFJVHX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 422.27, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LXCJEBDJFVKIAM-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 341.37, ALogP 3.18, HBA 4, HBD 1, PSA 92.55, QED 0.69
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(F)cc1)C(=O)c1ccccc1Cl
InChIKey: LJOYGVJNQBYUDA-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: QEIZHWRVSXPSIZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(I)cc1)C(=O)c1ccccc1Cl
InChIKey: XVGIYJFMSOEXKP-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.94, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: CJZKOPDDNLGIFG-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC1CC(Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: WTBVRUDVERRJSI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1Cl
InChIKey: IDPSJFMXNSAMMF-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
InChIKey: AGKKEYBHKKSJSF-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZESHJUIZOWZVPB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.9, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: BESRNNXBPJIRJI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.9, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: HZWPVJBGHRJKJJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIKey: ZJOWBUQITMZDKJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.42, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: PYGCFNZDSHYQIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.87, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.37, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZESHJUIZOWZVPB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.9, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: BESRNNXBPJIRJI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.9, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: HZWPVJBGHRJKJJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: WQQNCCUPGPFWOI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in human HEK293AEQ cells measured for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 615.51, ALogP 5.73, HBA 9, HBD 2, PSA 130.68, QED 0.27
Compound (SMILES): CC(C)(O)c1nc(C(C)(C)c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: IOPRPZOVTGPGQA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 657.59, ALogP 6.39, HBA 9, HBD 2, PSA 130.68, QED 0.23
Compound (SMILES): CC(C)(O)c1nc(C2(c3cccc4c3N(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)Cc3ccc(C(F)(F)F)nc3N4)CCC2)no1
InChIKey: AODCQIBERISBGK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 669.6, ALogP 6.53, HBA 9, HBD 2, PSA 130.68, QED 0.22
Compound (SMILES): CC(C)(C(N)=O)c1cccc2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: NBKUBOVNSGCPCY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 574.5, ALogP 5.21, HBA 6, HBD 2, PSA 114.62, QED 0.4
Compound (SMILES): NC(=O)C1(c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)CCC1
InChIKey: PWTPGXHAPNAWJN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 586.51, ALogP 5.36, HBA 6, HBD 2, PSA 114.62, QED 0.39
Compound (SMILES): CNC(=O)C1(c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)CCC1
InChIKey: JQNQSUZSXLYJGX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 600.54, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2OC)cn1
InChIKey: CZSOWVHBIBQBJU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.49, ALogP 3.85, HBA 9, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(OC)c2)cn1
InChIKey: UWVDXAWRKPGZLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.49, ALogP 3.85, HBA 9, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
InChIKey: NDZHXVIMTDMQGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.51, ALogP 4.45, HBA 8, HBD 1, PSA 96.73, QED 0.39
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
InChIKey: INFXGMKRYCEOFJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC)cc34)cc2OC)cn1
InChIKey: NSTFTWHSPRGGFB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: GCNDDOJRCKHYLZ-ZXHYAQOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1
InChIKey: GOOZHZPTJHCQEV-VGCGRUFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 539.12, ALogP 3.7, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: PNDYJPUJHZPECK-NHTMILBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O
InChIKey: LXZXBJSLOPFNQK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.42, ALogP 1.99, HBA 5, HBD 2, PSA 96.36, QED 0.61
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)nc1)(C(=O)NO)S(C)(=O)=O
InChIKey: HBFUSZJJXRYNSM-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.42, ALogP 1.99, HBA 5, HBD 2, PSA 96.36, QED 0.61
Compound (SMILES): CC(CCc1ncc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O
InChIKey: LXYJFJWCJCACOJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 349.41, ALogP 1.38, HBA 6, HBD 2, PSA 109.25, QED 0.6
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)nc1O)(C(=O)NO)S(C)(=O)=O
InChIKey: CKEQZXHJWUBTAP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.42, ALogP 1.7, HBA 6, HBD 3, PSA 116.59, QED 0.53
Compound (SMILES): C[C@@](CCn1ccc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: NFQOWMXNJNMRTA-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 364.42, ALogP 1.21, HBA 6, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): Cc1c(-c2ccccc2)ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1=O
InChIKey: DCYOAULVEYOQRP-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.45, ALogP 1.52, HBA 6, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): Cc1cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)cc1-c1ccccc1
InChIKey: DMGWBQQIGFGRBM-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.45, ALogP 1.52, HBA 6, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)cc(=O)n1CC[C@](C)(C(=O)NO)S(C)(=O)=O
InChIKey: QCZRFSNKNYAKRS-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.45, ALogP 1.52, HBA 6, HBD 2, PSA 105.47, QED 0.59
Compound (SMILES): C[C@@](CCn1ccc(-c2ccccc2)c(F)c1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: HOINJJPRIPTWHR-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 382.41, ALogP 1.35, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1cc(F)c(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: HQFGZGRXOUOKGW-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 382.41, ALogP 1.35, HBA 6, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): C[C@@](CCn1ccc(-c2ccccc2)nc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: DCTCDAMRYIRJDY-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): C[C@@](CCn1cnc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: ZPMAIAAMXSCKHJ-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): C[C@@](CCn1ncc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: SYKZSIOCMLLRFV-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 > 72 nM (pChEMBL 7.14300012588501)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): C[C@@](CCn1ccc(-c2ccccn2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: QVFPCBHRRAMTMZ-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): C[C@@](CCn1ccc(-c2cccnc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: HKHJWQAJYZLIBX-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): C[C@@](CCn1ccc(-c2ccncc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: XPZPNCLITWLLGT-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.41, ALogP 0.61, HBA 7, HBD 2, PSA 118.36, QED 0.57
Compound (SMILES): COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cn1
InChIKey: ANBKKJCWFOAXEZ-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.44, ALogP 0.62, HBA 8, HBD 2, PSA 127.59, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)c1cnccc1-c1ccc(F)cc1
InChIKey: WPKTZBKLOXQAHV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1cncc(-c2ccc(F)cc2)c1
InChIKey: GLVLVGGGACFIIY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 > 400000 nM (pChEMBL 3.3980000019073486)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN(C)C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: VRTSOZFXYQSPEK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 204.23, ALogP 1.66, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: WQCFQGCVNLNBRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 252.28, ALogP 3.21, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): CN(CCc1ccccc1)C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: DYFQIDVRXGZYCT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 294.36, ALogP 3.27, HBA 2, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@H](CO)Cc1ccccc1
InChIKey: HRUSHJHVNFDTLY-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.36, ALogP 2.29, HBA 3, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NCC(O)c1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: RAQQGZQRWIOKRW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.33, ALogP 2.42, HBA 3, HBD 4, PSA 90.04, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc3[nH]ncc3c2)cc1
InChIKey: KJQBGORTXYGZGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.36, ALogP 2.94, HBA 3, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1
InChIKey: OMZOSZCBUJIGIG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.78, ALogP 3.58, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: XEZOXLSEWZHMQY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.33, ALogP 2.93, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: WNUHXXHPBJTMSD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.36, ALogP 3.32, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2ccncc2)cc1
InChIKey: NODYRSOUXLOPQA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.37, ALogP 4.07, HBA 2, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@@H](CO)c1ccccc1
InChIKey: WDTFYYZHMRBVHK-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.39, ALogP 3.6, HBA 3, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)c1ccccc1
InChIKey: WDTFYYZHMRBVHK-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 3.6, HBA 3, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(-c2ccncc2)cc1
InChIKey: DXROFJODNNFSMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.39, ALogP 4.11, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@@H](CO)Cc1ccccc1
InChIKey: SRRAUFVOVSRECG-HXUWFJFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.42, ALogP 3.47, HBA 3, HBD 3, PSA 74.25, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)cc1)N[C@H](CO)Cc1ccccc1
InChIKey: SRRAUFVOVSRECG-FQEVSTJZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 31010 nM (pChEMBL 4.510000228881836)
Descriptors: MW 347.42, ALogP 3.47, HBA 3, HBD 3, PSA 74.25, QED 0.64
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1ccccc1
InChIKey: UUSCFBLCKYXMEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 169.27, ALogP 2.31, HBA 1, HBD 2, PSA 12.03, QED 0.49
Compound (SMILES): S=C([S-])NN1CCOCC1.[K+]
InChIKey: BAUKDOWGIXJRLA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 178.28, ALogP 0.04, HBA 3, HBD 2, PSA 24.5, QED 0.44
Compound (SMILES): CN1CCN(NC(=S)[S-])CC1.[K+]
InChIKey: WYIPUCNJSBMGKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 191.32, ALogP -0.05, HBA 3, HBD 2, PSA 18.51, QED 0.45
Compound (SMILES): CCC(C)NC(=S)[S-].[K+]
InChIKey: BDQTWKJZSWNKAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 149.28, ALogP 1.59, HBA 1, HBD 2, PSA 12.03, QED 0.46
Compound (SMILES): S=C([S-])NCCN1CCOCC1.[K+]
InChIKey: JUNCXRPXPUEZCJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 206.34, ALogP 0.12, HBA 3, HBD 2, PSA 24.5, QED 0.51
Compound (SMILES): S=C([S-])NCCN(CCNC(=S)[S-])CCNC(=S)[S-].[K+].[K+].[K+]
InChIKey: KYRJYJKFCFHIQV-UHFFFAOYSA-K
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 374.67, ALogP 0.7, HBA 4, HBD 6, PSA 39.33, QED 0.26
Compound (SMILES): S=C([S-])NCc1ccccc1.[Na+]
InChIKey: XVKPYTQNRNMGEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 183.3, ALogP 1.99, HBA 1, HBD 2, PSA 12.03, QED 0.54
Compound (SMILES): CCN(CC)CC.S=C(S)NCc1ccncc1
InChIKey: RGUPHJRBKJLCPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 184.29, ALogP 1.39, HBA 2, HBD 2, PSA 24.92, QED 0.54
Compound (SMILES): S=C([S-])NCCN1CCCCC1.[K+]
InChIKey: TYXLLJRCJVAQCM-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 204.36, ALogP 1.28, HBA 2, HBD 2, PSA 15.27, QED 0.53
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1nccs1
InChIKey: BAUDWVIJAFXHAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 176.29, ALogP 1.77, HBA 3, HBD 2, PSA 24.92, QED 0.5
Compound (SMILES): O=C([O-])CNC(=S)[S-].[K+].[K+]
InChIKey: LYSMNHVKGWSCFP-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 151.21, ALogP -0.12, HBA 2, HBD 3, PSA 49.33, QED 0.38
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCCC3)n[nH]c12
InChIKey: PFEPJDUULLLNTL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 607.76, ALogP 6.18, HBA 6, HBD 2, PSA 106.69, QED 0.26
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCOCC3)n[nH]c12
InChIKey: SAYDNSNTUKHINT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 609.73, ALogP 5.03, HBA 7, HBD 2, PSA 115.92, QED 0.3
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCC3)n[nH]c12
InChIKey: QHKIPJGWHPLRLD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 593.73, ALogP 5.79, HBA 6, HBD 2, PSA 106.69, QED 0.28
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: WIMRLWDCZGGABN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 613.12, ALogP 5.76, HBA 6, HBD 2, PSA 124.28, QED 0.23
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: WIMRLWDCZGGABN-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 613.12, ALogP 5.76, HBA 6, HBD 2, PSA 124.28, QED 0.23
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: UMAYEVGLHKTJKU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 630.15, ALogP 5.6, HBA 6, HBD 2, PSA 123.76, QED 0.27
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
InChIKey: CUCSRSSYJJNZFT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 603.08, ALogP 4.42, HBA 8, HBD 2, PSA 142.1, QED 0.27
Compound (SMILES): C#CCN[C@H]1c2ccccc2C[C@@H]1F
InChIKey: NYDFHNRLRLOAGB-RYUDHWBXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in insect cells using kynuramine as substrate assessed as formation of 4-hydroxyquinoline measured every 5 mins for 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 189.23, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): C#CCN[C@H]1c2ccccc2C[C@@H]1[18F]
InChIKey: NYDFHNRLRLOAGB-HWBCFACGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as kynuramine hydrobromide oxidation after 20 mins by spectrophotometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 189.23, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1OC
InChIKey: NXPRGHRSTVWAIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.43, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc(-c3nc(Nc4cccc(Cl)c4)nc4[nH]cnc34)c2)CC1
InChIKey: OBIWQQXSWMEUDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.95, ALogP 4.16, HBA 6, HBD 2, PSA 72.97, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: GWXOQRCTLWPCOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 4.41, HBA 7, HBD 3, PSA 117.29, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3nc[nH]c3n2)c1)N1CCCC1
InChIKey: PJGYCXFVNUACJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.12, HBA 7, HBD 3, PSA 117.29, QED 0.43