lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1nc2ccc(F)cc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: PNPCUVUUHVFCKX-AWEZNQCLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.48, ALogP 4.61, HBA 5, HBD 1, PSA 58.36, QED 0.52
Compound (SMILES): CN(c1nc2cc(F)ccc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: KGXOWHBPRSWDFX-AWEZNQCLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.48, ALogP 4.61, HBA 5, HBD 1, PSA 58.36, QED 0.52
Compound (SMILES): CN(c1nc2ccc(Cl)cc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: ZBJHFPHDYGSQFQ-AWEZNQCLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.86, ALogP 4.65, HBA 5, HBD 1, PSA 71.5, QED 0.51
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CC(F)F)c1ncc(Cl)cn1)CC2
InChIKey: SALBPXGOVXOWQE-ZDUSSCGKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.84, ALogP 3.94, HBA 5, HBD 1, PSA 71.25, QED 0.63
Compound (SMILES): CN(c1nc2ccc(F)cc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: MEZFIHMQXSCMSN-AWEZNQCLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.41, ALogP 4.14, HBA 5, HBD 1, PSA 71.5, QED 0.55
Compound (SMILES): CN(c1cnc2ccccc2n1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: RAFNNHFVZYONGO-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.45, ALogP 3.8, HBA 5, HBD 1, PSA 71.25, QED 0.56
Compound (SMILES): Cc1csc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1
InChIKey: PAUYXZFTMWCOTB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 373.45, ALogP 3.62, HBA 5, HBD 1, PSA 58.36, QED 0.76
Compound (SMILES): CN(c1nc(C(C)(C)C)cs1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: KOMGKPCQMFSOBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.53, ALogP 4.61, HBA 5, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CN(c1cc(C(C)(C)C)on1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: JOISWBZVOYJXLG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.47, ALogP 4.14, HBA 5, HBD 1, PSA 71.5, QED 0.71
Compound (SMILES): CN(c1ccn(C)n1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: ZJNITCLAIAJHPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 356.4, ALogP 2.59, HBA 5, HBD 1, PSA 63.29, QED 0.78
Compound (SMILES): Cc1nnc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)s1
InChIKey: RLHJXYAKWPXEDM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.44, ALogP 3.02, HBA 6, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CN(c1ccon1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIKey: YCIMMXOMTGEZNC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 343.36, ALogP 2.85, HBA 5, HBD 1, PSA 71.5, QED 0.79
Compound (SMILES): Cc1cc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)no1
InChIKey: DMDJSLNSFTUOMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 357.39, ALogP 3.16, HBA 5, HBD 1, PSA 71.5, QED 0.78
Compound (SMILES): CN(c1ncc(Cl)cn1)C1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIKey: HEICYROHWOITJG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 370.84, ALogP 3.16, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CN(c1ncc(Cl)cn1)C1CCc2c(c3cc(Cl)ccc3n2CC(=O)O)C1
InChIKey: WZERTKXFBFKNHH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.29, ALogP 3.82, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCC(N(C)c2ncc(Cl)cn2)C1
InChIKey: FCWLTWWCVCUZNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 384.87, ALogP 3.47, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): CN(c1ncc(Cl)cn1)C1CCc2c(c3cc(OC(F)(F)F)ccc3n2CC(=O)O)C1
InChIKey: XPQQMJYGMFLHPH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.84, ALogP 4.06, HBA 6, HBD 1, PSA 80.48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)CCC(N(C)c2ncc(Cl)cn2)C1
InChIKey: LHXUCGHJSDYBCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.87, ALogP 3.17, HBA 6, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): CN(c1ncc(Cl)cn1)C1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(=O)O)C1
InChIKey: OQSSMUKLLVMTGW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Biological Assays: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2 pH 7.0) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220.000 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.84, ALogP 4.18, HBA 5, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIKey: XODTUOFSQQUPEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 472.57, ALogP 3.5, HBA 7, HBD 2, PSA 92.15, QED 0.45
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)cc2C1
InChIKey: QQYHACAWOOQQEK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.56, ALogP 4.25, HBA 4, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1
InChIKey: RFKLFDDYWINTRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: PBOUYPSRCDBXNA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.57, ALogP 3.7, HBA 6, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1
InChIKey: GLKHVOTYDJEAHX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.58, ALogP 2.6, HBA 9, HBD 2, PSA 117.93, QED 0.43
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIKey: KADIOIVPIJUXAZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 473.56, ALogP 3.97, HBA 7, HBD 2, PSA 100.36, QED 0.44
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)sc2C1
InChIKey: IKBXEMQQZLGJIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 490.61, ALogP 3.83, HBA 8, HBD 2, PSA 100.11, QED 0.43
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cn5ccc(C#N)cc5n4)c3)cc2C1
InChIKey: FJFMGJMDZFXQSX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 464.53, ALogP 3.38, HBA 6, HBD 2, PSA 102.53, QED 0.47
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1
InChIKey: MWAGZSLXQWNPKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 472.57, ALogP 4.17, HBA 6, HBD 3, PSA 94.56, QED 0.41
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C(N)=O)ccc5n4)c3)cc2C1
InChIKey: FXDUXWSTRPTDDP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 482.54, ALogP 2.6, HBA 6, HBD 3, PSA 121.83, QED 0.39
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: LPTGKWNJQFOJDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.61, ALogP 3.83, HBA 8, HBD 2, PSA 100.11, QED 0.43
Compound (SMILES): N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)sc2C1
InChIKey: IGVQJVFROLYHKB-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 490.61, ALogP 3.66, HBA 8, HBD 3, PSA 122.89, QED 0.38
Compound (SMILES): N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)sc2C1
InChIKey: IGVQJVFROLYHKB-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 490.61, ALogP 3.66, HBA 8, HBD 3, PSA 122.89, QED 0.38
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)cc2C1
InChIKey: UNIBCIFGYIERHY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: NMMAOBDSOJXRMN-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.57, ALogP 3.53, HBA 6, HBD 4, PSA 125.79, QED 0.34
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5cc(O)ccc5c4)c3)cc2C1
InChIKey: OLAVMFTZVHJTDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.55, ALogP 4.72, HBA 4, HBD 3, PSA 81.67, QED 0.4
Compound (SMILES): N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: NMMAOBDSOJXRMN-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 472.57, ALogP 3.53, HBA 6, HBD 4, PSA 125.79, QED 0.34
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(C5CSN=N5)cc4)c3)cc2C1
InChIKey: YKEHHRGHCKOSTL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 485.61, ALogP 5.01, HBA 6, HBD 2, PSA 86.16, QED 0.48
Compound (SMILES): N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: XEPSLWWNSUPKPD-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.61, ALogP 3.66, HBA 8, HBD 3, PSA 122.89, QED 0.38
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)cc2C1
InChIKey: VXENXSHAKPUMAD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: XEPSLWWNSUPKPD-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.61, ALogP 3.66, HBA 8, HBD 3, PSA 122.89, QED 0.38
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)cc1
InChIKey: PWSDYEQLYJBVDN-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.58, ALogP 2.43, HBA 9, HBD 3, PSA 140.71, QED 0.38
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1
InChIKey: QXEOAUYJLMVUDY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.56, ALogP 3.14, HBA 7, HBD 2, PSA 105.04, QED 0.44
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)cc1
InChIKey: PWSDYEQLYJBVDN-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.58, ALogP 2.43, HBA 9, HBD 3, PSA 140.71, QED 0.38
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)cc2C1
InChIKey: BBYWHWDYNAQJKZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 465.56, ALogP 4.04, HBA 5, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1
InChIKey: VFZIDZSREGOVFF-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 483.6, ALogP 4.2, HBA 6, HBD 3, PSA 110, QED 0.38
Compound (SMILES): N[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1
InChIKey: VFZIDZSREGOVFF-QFIPXVFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.6, ALogP 4.2, HBA 6, HBD 3, PSA 110, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIKey: UWMBHECVAPWYPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.54, ALogP 1.17, HBA 12, HBD 3, PSA 169.98, QED 0.35