lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2nccnc12
InChIKey: AEDIZTDBUCFLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEKl substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccc(F)c3)cnn12
InChIKey: PNMQIDKTKPOUFV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 363.35, ALogP 3.27, HBA 5, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: PWKCRLBVLMHINK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.35, ALogP 2.23, HBA 7, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(N4CCCCC4)nc3)cnn12
InChIKey: SPMQTTSMTNCRBP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.51, HBA 7, HBD 1, PSA 84.75, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccccc4Cl)c3[nH]2)cc1
InChIKey: BRDLJWZLEMFXMB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: FRET Assay : Table 3: In the presence of kinase and ATP, the Ulight-peptide is phosphorylated and captured by an anti-phospho-substrate antibody, which brings the Eu chelate donor and Ulight acceptor dyes into close proximity. Upon excitation at 340 nm, the Eu chelate transfers its energy to the Ulight dye, resulting in a fluorescent light emission at 665 nm. Titration of kinase at 1 mM ATP was achieved via the following protocol. After making serial three-fold dilutions of PASK (Invitrogen) in reaction buffer across the plate; 5 μl of kinase dilution and 5 μl substrate/ATP mix were added to the wells of the white Optiplate-384 (PerkinElmer). The contents of the plate were and incubated at RT for 1 h. 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. 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-FRET mode (665 nm/615 nm). The results were graphed to calculate the EC50.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 4.25, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
InChIKey: KJYZKAHMTPUZHX-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 313.32, ALogP 2.62, HBA 5, HBD 1, PSA 86.84, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(-c3ncco3)cc2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: AIBMQMQAZAZRFV-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 355.36, ALogP 3.41, HBA 6, HBD 1, PSA 89.08, QED 0.54
Compound (SMILES): O=c1cc(-c2cc3nn[nH]c3cc2F)[nH]c2c(-c3ccccn3)cnn12
InChIKey: FVBXGRWPKWRAMJ-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 347.31, ALogP 2.16, HBA 6, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): COc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: DSKVGEMICDBZJK-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 359.35, ALogP 2.03, HBA 7, HBD 2, PSA 113.85, QED 0.51
Compound (SMILES): COc1cc2[nH]nnc2cc1-c1cc(=O)n2nc(N)c(-c3ccccn3)c2[nH]1
InChIKey: HZMKWZDITVIZGT-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 374.36, ALogP 1.61, HBA 8, HBD 3, PSA 139.87, QED 0.44
Compound (SMILES): COc1c(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: JTTFPUUJGJZWOI-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 376.37, ALogP 2.8, HBA 7, HBD 1, PSA 90.74, QED 0.59
Compound (SMILES): COc1c(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: BQSLLLAISNNABC-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 378.34, ALogP 2.19, HBA 8, HBD 2, PSA 110.97, QED 0.56
Compound (SMILES): COc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: FVXRMSLKHHWYJZ-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 377.36, ALogP 2.07, HBA 8, HBD 2, PSA 116.76, QED 0.56
Compound (SMILES): CCCNC(=O)c1c(O)nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c12
InChIKey: AWFHJKDXOGJLNP-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 356.34, ALogP 1.26, HBA 7, HBD 3, PSA 117.95, QED 0.65
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: GFBLOTLKJZBSKV-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 345.79, ALogP 2.06, HBA 5, HBD 3, PSA 105.28, QED 0.67
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4[nH]nc(C)c4c3)[nH]c12
InChIKey: CTTCVVUFOVMKTA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 1.6, HBA 6, HBD 4, PSA 133.96, QED 0.44
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c12
InChIKey: OJUJHTMEFANFNZ-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 352.36, ALogP 0.68, HBA 7, HBD 4, PSA 146.85, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccc(Cl)cc3)cnn12
InChIKey: LUCHERZUVNSYEF-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 362.78, ALogP 3.28, HBA 5, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: JCYBHXHVXCPYBX-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 377.8, ALogP 2.86, HBA 6, HBD 3, PSA 117.75, QED 0.44
Compound (SMILES): CCCNC(=O)c1cnn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c12
InChIKey: OPMDPKMUWONBQZ-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 337.34, ALogP 1.1, HBA 6, HBD 3, PSA 120.83, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3cccnc3)cnn12
InChIKey: HMCBBSFQRYJTDI-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 329.32, ALogP 2.02, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1Cc1ccccn1
InChIKey: SBEQNCDFBFUOAF-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 360.37, ALogP 2.71, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): CC(=O)Nc1nn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c2c1-c1ccccn1
InChIKey: UACGOTPEHUKTQI-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 399.41, ALogP 2.6, HBA 7, HBD 2, PSA 109.97, QED 0.48
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccn1
InChIKey: MJWKPNBATNDFDP-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 357.38, ALogP 2.59, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccc1
InChIKey: PMGBYLQYQGGGRT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.21, HBA 6, HBD 3, PSA 117.75, QED 0.45
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c12
InChIKey: AJMAVMFLSXZLCJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.29, HBA 6, HBD 4, PSA 133.96, QED 0.44
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c12
InChIKey: XVIGMUGKQOBYGI-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 365.4, ALogP 1.3, HBA 7, HBD 3, PSA 123.1, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: ZFLQGVMXTZVMEW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 1.73, HBA 7, HBD 3, PSA 124.85, QED 0.45
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccn1
InChIKey: SHPPICRKLOGBEB-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 344.34, ALogP 1.61, HBA 7, HBD 3, PSA 130.64, QED 0.45
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1-c1ccccn1
InChIKey: COHWBXWXOUBUMN-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 321.32, ALogP 2.47, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ncccc3F)cnn12
InChIKey: PNVWHXFSWIHSNG-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 350.31, ALogP 2.62, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(Cl)cc3F)[nH]c2c1-c1ccccn1
InChIKey: OCBXMRICEFFCNS-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 355.76, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.58
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: WIVHCLWNIWXVBX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.04, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: FIMQJPWJJBZPQW-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 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1
InChIKey: KFWDXIXQNPFMPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.21, HBA 6, HBD 3, PSA 117.75, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OC(F)(F)O3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: BHFRRNINPQEENQ-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 368.3, ALogP 3.07, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): CCNc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: FOZSFALIBPHTBM-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 375.39, ALogP 2.91, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc4nccnc4c3)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: XFLXHBRVXWEPCZ-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.54, ALogP 4.29, HBA 6, HBD 2, PSA 106.86, QED 0.45
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](CC)c2ccccc2)cc1
InChIKey: RRSQDEVNSYGSND-BFLQJQPQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.53, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1
InChIKey: HKMPLSIYHIFSIE-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 428.9, ALogP 4.28, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: PVKHEMVPVVXABS-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 543.67, ALogP 3.43, HBA 6, HBD 1, PSA 127.56, QED 0.28
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FSPDQZIBXCZBTA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 400.89, ALogP 4.33, HBA 4, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)c2ccncc2)cc1
InChIKey: YKRJSZRXUBAFON-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 < 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 4.55, HBA 4, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: SMBFHJNRJHAKGZ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1
InChIKey: HRRJAVIXHMJLTL-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 < 100 nM (pChEMBL 7)
Descriptors: MW 463.39, ALogP 5.72, HBA 4, HBD 1, PSA 76.13, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QFFJZCKRJQACRC-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 < 100 nM (pChEMBL 7)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XJNWBZFDSDEBRN-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 < 100 nM (pChEMBL 7)
Descriptors: MW 456.83, ALogP 4.67, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: OMIPMPIZYDXFMI-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 < 100 nM (pChEMBL 7)
Descriptors: MW 402.86, ALogP 3.78, HBA 5, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: DBOOVRFZCUSBJF-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 < 100 nM (pChEMBL 7)
Descriptors: MW 475.36, ALogP 4.66, HBA 5, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UUOXOSKCMUHWLD-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 < 100 nM (pChEMBL 7)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1
InChIKey: VZIYZFBXDMSXNC-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 < 100 nM (pChEMBL 7)
Descriptors: MW 453.95, ALogP 4.94, HBA 5, HBD 1, PSA 99.92, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-]
InChIKey: JNXONJSMGZULEQ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: USXIOINEWWTDIS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 442.97, ALogP 5.37, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])c(Cl)c2)cc1
InChIKey: LBXPSUGALYXTSD-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 < 100 nM (pChEMBL 7)
Descriptors: MW 479.39, ALogP 4.96, HBA 4, HBD 1, PSA 90.18, QED 0.24
Compound (SMILES): Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc[n+]1[O-]
InChIKey: ZTNLUDSKAPDYEE-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 < 100 nM (pChEMBL 7)
Descriptors: MW 458.97, ALogP 4.61, HBA 4, HBD 1, PSA 90.18, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
InChIKey: LFWVCWWMFMYSOG-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 < 100 nM (pChEMBL 7)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: QMUBWWRYMZUVPL-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 < 100 nM (pChEMBL 7)
Descriptors: MW 430.91, ALogP 4.55, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: RTKDFNSPSDEHEI-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 < 100 nM (pChEMBL 7)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: AWMBKXODVABIDV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 473.39, ALogP 5.17, HBA 4, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1
InChIKey: JYNRCTGNUWIOCC-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 < 100 nM (pChEMBL 7)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: OPIWOFMKUXUEKS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 475.04, ALogP 5.79, HBA 5, HBD 1, PSA 76.13, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)c2ccncc2)cc1
InChIKey: WOBPAAQMCPABAS-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 < 100 nM (pChEMBL 7)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6