lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RAOAMFJWZVSJEJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 366.76, ALogP 3.13, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): COc1ccccc1-c1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: NEYSEVNUIZRRAY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: JTXNHQOMBLVMSD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 288.31, ALogP 2.75, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)cc1
InChIKey: UQDAVHRDGYRTOM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(=O)n3nc(-c4ccccc4)nc3[nH]2)c1
InChIKey: JHWFOTKKGZXIFH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(-c4ccc(Cl)cc4)nc3[nH]2)cc1
InChIKey: LOABXUKSGIIGEP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 352.78, ALogP 3.41, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3[nH]c(-c4ccccc4)cc(=O)n3n2)cc1
InChIKey: XCEVIPJFBSPENU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(-c3ccccc3Cl)nn12
InChIKey: OOPBJONMANEUOC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 322.76, ALogP 3.41, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncnc3[nH]2)cc1OC
InChIKey: LMMNYSOURIYKOY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 272.26, ALogP 1.1, HBA 6, HBD 1, PSA 81.51, QED 0.77
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)nc2c1
InChIKey: AAONWXGXKHTPHH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant N-terminal GST-tagged human PASK kinase domain (981 to end residues) expressed in baculovirus-infected Sf9 cells using MBP as substrate incubated for 10 mins followed by ATP addition and measured after 1 hr by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 3.89, HBA 6, HBD 1, PSA 90.41, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1Cc1ccccc1F
InChIKey: VNNBILOBQFFMNS-MRXNPFEDSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.5, ALogP 3.52, HBA 5, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(Cl)cc1
InChIKey: QRRQYFWEAAHVDS-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.93, ALogP 4.04, HBA 5, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cccc(C(F)(F)F)c1
InChIKey: ZAIMYZSKAJFZDA-OAHLLOKOSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.48, ALogP 4.41, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DUVWKEKBPDZXHD-ZDUSSCGKSA-N
Target: Inositol-trisphosphate 3-kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P27987
Assay: Inhibition of ITPKb in human Jurkat cells assessed as reduction in conversion of IP3 to IP4 using [3H]-myo-inositol incubated for 5 mins by beta-RAM radio-HPLC method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)cc(-c1ccc(F)cc1)n2-c1ccc(F)cc1
InChIKey: PVMWGAPSZGASHL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 349.34, ALogP 5.27, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): O=C(O)/C=C/c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: HUCJLJQWRXBZMS-MDZDMXLPSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 338.31, ALogP 4.19, HBA 3, HBD 1, PSA 63.08, QED 0.72
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3O)c(-c3ccccc3O)nc2c1
InChIKey: IJTQJAGPUCIEKD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 4.07, HBA 5, HBD 3, PSA 103.54, QED 0.51
Compound (SMILES): Cc1nc2cc(C(=O)O)c(O)cc2nc1-c1ccccc1
InChIKey: FOLLIPRQSKTKTH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 3.01, HBA 4, HBD 2, PSA 83.31, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: QDOUPYCBACEGAR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.7, HBA 7, HBD 1, PSA 100, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(OCC)cc2)cc1
InChIKey: FLTJIYZKDSWARU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 5.46, HBA 5, HBD 1, PSA 81.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: SNIAHSIXGCVNJS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.96, HBA 3, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1
InChIKey: LKOVNAMSGQOMEH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK kinase domain using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 4.81, HBA 5, HBD 2, PSA 109.25, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIKey: BLVMMHBXXZHNCN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 478.47, ALogP 5.34, HBA 5, HBD 1, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JZRLQKWCGIHMFP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: 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 (20 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 3.72, HBA 6, HBD 1, PSA 82.45, QED 0.55
Compound (SMILES): CC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: ZWSXQSUVWDSQRL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.44, HBA 5, HBD 1, PSA 86.63, QED 0.72
Compound (SMILES): CC(=O)NC1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: VYWWYKKBSKHRBG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 390.44, ALogP 3.1, HBA 5, HBD 2, PSA 95.42, QED 0.71
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)S(C)(=O)=O
InChIKey: GMWUTXPMKGSGJQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 357.39, ALogP 2.39, HBA 5, HBD 1, PSA 100.46, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc4C3)nc2c1
InChIKey: WGOOJGCSXFSODR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 4.56, HBA 4, HBD 1, PSA 66.32, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3)nc2c1
InChIKey: HTVPAGXKVGAZQE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 4.65, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: DIHPRBCCRNGYHE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 4.67, HBA 4, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1
InChIKey: XELMYGGXYVNIMI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.74, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: HEYDRRQYMSWMSI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1=O
InChIKey: YRKNWRNDKUKMSR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay: Compound screening was done via the following method. 10 mM stock solution of test compound in DMSO was prepared by dissolving test compound in DMSO at RT for 1 hour, and then sonicating at 100% output for 8 minutes. If compound is not soluble under this condition, it was diluted to 3 mM. Kinase reaction buffer was prepared containing 10 mM MgCl2, 50 mM HEPES, 1 mM EGTA, 0.01% TWEEN-20, 2 mM DTT. Serial dilutions of the test compounds were prepared at 4× final assay concentrations using Freedom EVO200® dispensing system as follows: 12×10−5 M, 4×10−5 M, 1.33×10−5 M, 4.44×10−6 M, 1.48×10−6 M, 4.92×10−7M, 1.65×10−7 M, 5.48×10−7 M, 1.82×10−8 M, 6.09×10−9, 2.03×10−9 M. Test compounds (2.5 μl at 4× the final assay concentration) was added to wells using Freedom EVO200 dispensing system. As a positive control, 2.5 μl of positive compound was added to assay wells, and 2.5 μl of DMSO to assay wells as vehicle control. Kinase solution was prepared in reaction buffer at 2× final assay concentration. Kinase solution (5 μl) was added to each well of the assay plate. The substrate and ATP solution was prepared in kinase reaction buffer at 4× final assay concentration. The kinase reaction was started by adding 2.5 μl of substrate+ATP mix solution to each well of the assay plate. The plate is mixed on a plate shaker; then covered and allowed to react for 2 hours in the dark at 25° C. without shaking. The reaction was stopped by adding 5 μl of stop solution to each test well followed by mixing and incubation at RT for 10 minutes in the dark. 5 μl of detection mix (detection antibody diluted in detection buffer) was added; the contents of the plate were mixed and then incubated in the dark for 1 hour at RT. The signal was recorded at TR-FR ET mode (665 nm/615 nm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 380.38, ALogP 2.41, HBA 5, HBD 1, PSA 86.63, QED 0.75
Compound (SMILES): COc1cc(OCc2csc(C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MJOYITBVGFBTNC-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 reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.5, ALogP 4.57, HBA 10, HBD 0, PSA 83.91, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(C(F)(F)F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NREGDMIGOWLBKQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.47, ALogP 5.28, HBA 10, HBD 0, PSA 83.91, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RROGCGMHOWNSLD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(-c3ccccc3)cs2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WMFQRGDWGQYTJQ-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 reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.57, ALogP 5.92, HBA 10, HBD 0, PSA 83.91, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MUGGZJLOVWOLEY-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 reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.57, ALogP 4.09, HBA 12, HBD 0, PSA 96.38, QED 0.33
Compound (SMILES): COCCOCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: CUQAZVNQNUWZDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 502.57, ALogP 4.42, HBA 12, HBD 0, PSA 102.37, QED 0.24
Compound (SMILES): COc1cc(OCc2nsc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WBIIJNUNSLZONO-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 reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2nnc(-c3ccccc3)s2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FNGDUOUXBBOESX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2cn(-c3ccccc3)nn2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UUGPJSSDEZNVQR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cn1
InChIKey: LMCTYGSRGRBZQE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)n1
InChIKey: XKQBFQCHXFDUKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.91, ALogP 4.73, HBA 6, HBD 1, PSA 102.16, QED 0.42
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1cnco1
InChIKey: MCOKYRDLEAHNGP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 497.96, ALogP 4.32, HBA 6, HBD 1, PSA 116.21, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)c(F)c2)cn1
InChIKey: AAHZBAYAPUITFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 489.96, ALogP 4.05, HBA 6, HBD 1, PSA 88.6, QED 0.53
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cc[n+]1[O-]
InChIKey: SQCDQVFKGKHNKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501, ALogP 4.38, HBA 5, HBD 1, PSA 99.41, QED 0.31
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)ccn1
InChIKey: QPGMNGYTRCAEGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1)c1cnco1
InChIKey: SPRASFZFZZBKLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.96, ALogP 5.08, HBA 6, HBD 1, PSA 102.16, QED 0.37
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C2(C)CCOCC2)cc1
InChIKey: GWJRFVGBHBERQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 485.01, ALogP 5.14, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: ORTVKHPKQRZATD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.93, ALogP 2.98, HBA 6, HBD 1, PSA 102.65, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c[n+]1[O-]
InChIKey: VFMJIJSFZSUUSI-HDICACEKSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 516.02, ALogP 3.93, HBA 6, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccc(F)cc1
InChIKey: NJZWUOQHXNFEFV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Table 2: 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 (20 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 377.38, ALogP 3.58, HBA 5, HBD 1, PSA 68.62, QED 0.58