lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3nccs3)cnn12
InChIKey: SMLSWMSUOROXFZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 328.78, ALogP 3.47, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1csc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: AGWNLNOJIOLMLX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.81, ALogP 3.77, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5noc6ccccc56)c4[nH]3)ccc21
InChIKey: IREPRRJUWAKECD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 3.87, HBA 7, HBD 1, PSA 94.01, QED 0.49
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(-c6ccccc6)o5)c4[nH]3)ccc21
InChIKey: CCCHODQQLJBPLZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 4.38, HBA 7, HBD 1, PSA 94.01, QED 0.45
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12
InChIKey: YPRFGCJTWZKQFB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.24, HBA 6, HBD 1, PSA 77.21, QED 0.6
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: XELSVAHEMHYPIC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.79, ALogP 3.23, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c12
InChIKey: CDCLTQVEAFMJMC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.94, HBA 7, HBD 1, PSA 85.8, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)n[nH]5)c4[nH]3)ccc21
InChIKey: NCEAEJKPAMXCEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length 6xHis-tagged PIM1 expressed in insect cells using S6K1Rsk2 peptide-2 substrate in presence of [33P]ATP incubated for 120 mins by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4cc(C)n[nH]4)c3[nH]2)ccc1Cl
InChIKey: PGSOGIYVJJDJPJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 355.79, ALogP 3.05, HBA 5, HBD 2, PSA 88.07, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3cc[nH]n3)cnn12
InChIKey: DSWIUDPISTWQHR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.18, ALogP 3.39, HBA 4, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: KNYJJFISOYEOLB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP 1.97, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: JWUSFZKTVHCNLX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: JWIOHBJBAYIYGD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.75, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCNCC3)nc2c1
InChIKey: OYRQAUBBVFRQJI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.4, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIKey: KYMQKAODIPAHDO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 477.49, ALogP 6.4, HBA 4, HBD 1, PSA 66.32, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: ZZDAZWSQMIAHCM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIKey: CLSXIBQTHKVJFG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 4.33, HBA 6, HBD 1, PSA 78.79, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: SWHUGSSYBZZLMR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCC3)nc2c1
InChIKey: QNWSYLAQEPRNTF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.99, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccccc4)CC3)nc2c1
InChIKey: VBOARJZBQGMIEJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 5.38, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): COc1cc(OCc2cnnn2-c2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HMDXNKYJONMJPU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SSEKDKRYSPCTMU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. prior to experiment in 384 well, Poly-D-Lysine coated, black, clear bottom plates (Greiner Bio-One, Monroe, N.C.). Cells were plated at 20,000 cells/well in 20 μA growth medium and incubated at 37° C. with 5% CO2 overnight. At time of assay, media was replaced with 40 μl 1× Hank's Buffered Saline Solution (HBSS) (with 10 mM HEPES) and 20 μl test compound also diluted in 1×HBSS buffer was added at various concentrations and 0.67% DMSO final concentration on the FDSS for agonist measurement. The cells were then incubated for 30 minutes at room temperature followed by addition of 20 μl of agonist peptide for antagonist measurement on the FDSS. The agonist peptide H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 for PAR4 antagonist screen or SFFLRR for PAR1 counter screen were routinely tested to ensure a response at EC50 in the assay (˜2.5 μM for H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 and 600 nM for SFFLRR).
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 508.56, ALogP 6.06, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: AABZTMRZWJMBNH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520.59, ALogP 5.93, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): CC(C)N(C)c1nc2cc(C(N)=O)ccc2nc1-c1ccc(F)cc1
InChIKey: MYVUPYMOACANDZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of V5-tagged wild-type human PASK expressed in HEK293T cells assessed as reduction in AKT phosphorylation by immunoprecipitation assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.38, HBA 4, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2
InChIKey: UWACCCXIIBRQDS-QGZVFWFLSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of embelin-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.47, ALogP 2.1, HBA 10, HBD 0, PSA 110.73, QED 0.53
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCOCC3)ccc1-2
InChIKey: FDBUJVHYUALRBC-FQEVSTJZSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of decanoic acid-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 442.51, ALogP 2.2, HBA 8, HBD 0, PSA 81.04, QED 0.65
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate and in presence of co-factor by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
InChIKey: YHSONAVIPVCZDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human N-terminal epitope tagged/eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cells assessed as inhibition of decanoic acid-induced [35S]GTPgammaS binding pre-incubated for 15 mins followed by [35S]GTPgammaS addition and measured after 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.5, ALogP 2.72, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIKey: YJRYAOMRRMQDAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.49, ALogP 2.72, HBA 7, HBD 0, PSA 71.81, QED 0.73
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes using testosterone as substrate and in presence of co-factor preincubated for 20 mins followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: UHBUWVOGMJVWLO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 1.93, HBA 8, HBD 1, PSA 106.9, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: OQQXWEMKBUBLPX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.23, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F
InChIKey: BQWVTKPCISMTTI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.24, HBA 6, HBD 1, PSA 77.21, QED 0.62
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: RIKOMENGFKMLDR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 1.98, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5n[nH]cc5C)c4[nH]3)ccc21
InChIKey: SXJMRAFZUXRZER-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5c(C)cnn5C)c4[nH]3)ccc21
InChIKey: ZZVVJRGVMFMZSD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.77, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)no5)c4[nH]3)ccc21
InChIKey: QZCLMNXJPLBVNY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5oncc5C)c4[nH]3)ccc21
InChIKey: AUDDJOJWATYOAB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(CC#N)c3[nH]2)ccc1Cl
InChIKey: WXPFKCSFJZMCIG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 2.42, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5onc(C)c5c4)[nH]c23)o1
InChIKey: BQRBABSSHLXRGZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c12
InChIKey: TYCYUVMLSRTZRK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.46, HBA 7, HBD 1, PSA 85.8, QED 0.54
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)[nH]c12
InChIKey: WHSLVXYLEHCHKV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 437.81, ALogP 4.17, HBA 6, HBD 1, PSA 77.21, QED 0.51
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: FCIVVNYKUAMPGH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 3.88, HBA 5, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)n1
InChIKey: BJNCJAPGKGCFPX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.78, ALogP 3.68, HBA 6, HBD 1, PSA 77.21, QED 0.54
Compound (SMILES): Cn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: RDRXNLIVEYXAJO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 3.4, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(Cl)c4)[nH]c23)n1
InChIKey: BCZCGUJXXNNYGA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.18, ALogP 3.35, HBA 6, HBD 1, PSA 89.08, QED 0.59
Compound (SMILES): COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLKUSWOEHSSOHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. prior to experiment in 384 well, Poly-D-Lysine coated, black, clear bottom plates (Greiner Bio-One, Monroe, N.C.). Cells were plated at 20,000 cells/well in 20 μA growth medium and incubated at 37° C. with 5% CO2 overnight. At time of assay, media was replaced with 40 μl 1× Hank's Buffered Saline Solution (HBSS) (with 10 mM HEPES) and 20 μl test compound also diluted in 1×HBSS buffer was added at various concentrations and 0.67% DMSO final concentration on the FDSS for agonist measurement. The cells were then incubated for 30 minutes at room temperature followed by addition of 20 μl of agonist peptide for antagonist measurement on the FDSS. The agonist peptide H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 for PAR4 antagonist screen or SFFLRR for PAR1 counter screen were routinely tested to ensure a response at EC50 in the assay (˜2.5 μM for H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 and 600 nM for SFFLRR).
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F
InChIKey: SRBBOMBEHYDUNG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.86, ALogP 2.63, HBA 6, HBD 3, PSA 130.15, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: OQUFFWRSVMOREL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 2.72, HBA 5, HBD 3, PSA 117.26, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F
InChIKey: DVSAKSWEWPBWQZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 4.79, HBA 7, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: RBZANJBJFUKPPG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.88, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIKey: FIRWVYAOEXPPDZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3cccs3)nc2)c1F
InChIKey: NZRAONTUJYLWKK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.99, ALogP 4.95, HBA 6, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIKey: ONPHNVBFVXFPQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 476.96, ALogP 4.89, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(NC(C)=O)nc2)c1F
InChIKey: VIBFRNXRUQYPPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.08, HBA 5, HBD 3, PSA 100.19, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2cnc3ccccc3c2)c1F
InChIKey: UBXTYZPKAFSYPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.28, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(COc2cnc3ccccc3c2)c1F
InChIKey: GOLCVFKZKIIDKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.24, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1F
InChIKey: XNCUTAOOUAZFRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.28, HBA 4, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: BILYRRPAXVLYRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.87, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: SKZTUPIPRLPDKY-CGOBSMCZSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.21, ALogP 2.96, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ZXYUSNLUAQYJFK-NSKAYECMSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 429.31, ALogP 4.53, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: RPBKUXXUYPWIPS-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 369.28, ALogP 3.67, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: NDSSSMYGJDDEPB-GEVRCRHISA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.24, ALogP 2.31, HBA 5, HBD 3, PSA 95.48, QED 0.53
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: PDXVRCZNPFLZJP-KIBLKLHPSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.28, ALogP 4.74, HBA 5, HBD 2, PSA 75.61, QED 0.43
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: FGMJIDOPZAXFFH-QPSGOUHRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 367.24, ALogP 3.35, HBA 5, HBD 2, PSA 75.61, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: QDNSHFHBLOTJEL-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 402.26, ALogP 1.6, HBA 6, HBD 3, PSA 126.54, QED 0.5
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccncc1
InChIKey: CWUZHXXAZSEESR-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1ccncc1
InChIKey: XMRRJWMAVDAELT-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 272.28, ALogP 1.78, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: FENQBUSSSWWVGH-DJKKODMXSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 in human U2OS cells assessed as inhibition of isoproterenol-induced translocation of arrestin-GFP to beta 2 adrenergic receptor preincubated for 60 mins by Transfluor assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.32, ALogP 0.74, HBA 5, HBD 3, PSA 109.47, QED 0.54
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccncc1
InChIKey: HTBWNFFLHDWPKO-LICLKQGHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 1.64, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: LHAZDFBNDIQNSG-VCHYOVAHSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: YKLNVZIGQDKBKJ-ZVHZXABRSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.22, HBA 5, HBD 2, PSA 75.61, QED 0.48
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: HDOAZITZHWAPBC-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.39, ALogP 2.37, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: KYWXYKMZNMJBMK-KEBDBYFISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1, HBA 5, HBD 3, PSA 95.48, QED 0.55
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: QNWKTVKWUCLLKW-OEAKJJBVSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.44, HBA 5, HBD 2, PSA 75.61, QED 0.51
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)N/N=C/c1ccncc1
InChIKey: BBDOLYGGPDFTSD-GIJQJNRQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: GKLCWXCSSBEZOG-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.37, ALogP 0.29, HBA 6, HBD 3, PSA 126.54, QED 0.52
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: JOLSJUBVJOKHPC-VCHYOVAHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(OCc2ccccc2)c1)c1ccncc1
InChIKey: DCJIPWKGABWYAG-KOEQRZSOSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 374.44, ALogP 3.61, HBA 5, HBD 2, PSA 75.61, QED 0.47
Compound (SMILES): COc1cccc(NCC(=O)N/N=C(\C)c2ccncc2)c1
InChIKey: PWMGIYOLYSEHBN-XDHOZWIPSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 298.35, ALogP 2.04, HBA 5, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(Oc2ccccc2)c1)c1ccncc1
InChIKey: VFKYFTQIVJAIAA-LFVJCYFKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.83, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(=O)Nc2ccccc2)c1)c1ccncc1
InChIKey: BXMIHYGPXLIJBT-WGOQTCKBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.29, HBA 5, HBD 3, PSA 95.48, QED 0.43
Compound (SMILES): CSc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RRXRVGBFTJMNCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.37, ALogP 3.93, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COc1nn2cc(-c3cc4cccc(OC)c4o3)nc2s1
InChIKey: VHHKRYURBTXBLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): CCOc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: YXXQBTWPEKGLFG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 285.33, ALogP 3.6, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): Cc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RAMARXZSROCBOX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.3, ALogP 3.51, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CCc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: JWRYKEJGGVXJKQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 269.33, ALogP 3.77, HBA 5, HBD 0, PSA 43.33, QED 0.56