lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cnc3ccc(O)nc32)cc1
InChIKey: OUSAALCAXDROTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 241.25, ALogP 2.13, HBA 5, HBD 1, PSA 60.17, QED 0.75
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)cc1
InChIKey: BJINAZWFPHFFAQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CCc1ccc(-n2c(N)nc3ccc(O)nc32)cc1
InChIKey: VOIDHHPIYKHVHN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 254.29, ALogP 2.27, HBA 5, HBD 2, PSA 76.96, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(N)nc3ccc(O)nc32)cc1
InChIKey: CTEHMLRERUEVBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 240.27, ALogP 2.02, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): CCc1ccc(-n2c(C)nc3ccc(O)nc32)cc1
InChIKey: WEBGIZGSJSMTSL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 253.31, ALogP 3, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(O)nc32)cc1
InChIKey: QMTVHEKLJQVBGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): CSc1nc2ccc(O)nc2n1-c1ccccc1
InChIKey: MZUUYJVFYBWZOS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.32, ALogP 2.85, HBA 5, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1ccccc1-n1cnc2ccc(O)nc21
InChIKey: BUHBPCIQWHMHPK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Cc1ccc(-n2cnc3ccc(O)nc32)cc1C
InChIKey: LPRJBGHEHJVQRA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-n2cnc3ccc(O)nc32)c1
InChIKey: PQSCMLUDPHAYNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2cnc3ccc(O)nc32)c1
InChIKey: KBKPLFKDLKTYTR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Cc1nc2ccc(O)nc2n1-c1ccc(Br)cc1
InChIKey: DYLWHRDRGRQUCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Nc1nc2ccc(O)nc2n1-c1ccc(Br)cc1
InChIKey: GVRXWIPHLABECD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.13, ALogP 2.47, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Oc1ccc2ncn(-c3ccsc3)c2n1
InChIKey: DEQNYJMZPNTAMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 217.25, ALogP 2.19, HBA 5, HBD 1, PSA 50.94, QED 0.68
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: 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 363.35, ALogP 3.27, HBA 5, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: WFSQOOXXDUTZKE-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 329.32, ALogP 2.02, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1ccccn1
InChIKey: OTERZAKNUYQKFJ-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 350.81, ALogP 3.97, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)cc12
InChIKey: JGLPCDACDMYJEX-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 342.36, ALogP 2.94, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)cc12
InChIKey: HWKHCDBYWDSYOT-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 357.38, ALogP 2.52, HBA 6, HBD 3, PSA 117.75, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ccccn3)c(O)nn12
InChIKey: KBPKAVWNAMXTIY-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 344.33, ALogP 2.33, HBA 6, HBD 3, PSA 111.96, QED 0.45
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)ccc21
InChIKey: CSJWOTPPNKIIIR-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 342.36, ALogP 2.64, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1Cc1ccccc1
InChIKey: DLEXJIPAUOBUGN-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 356.39, ALogP 2.86, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)ccc21
InChIKey: GZQCFJYOSZHIQJ-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 357.38, ALogP 2.22, HBA 7, HBD 2, PSA 106.89, QED 0.5
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1
InChIKey: FSHYISFSADYNOI-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 356.39, ALogP 3.19, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CC(=O)Nc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1
InChIKey: VZYYVXANZYTIDL-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 385.39, ALogP 2.59, HBA 6, HBD 3, PSA 120.83, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: YWYUGCVZJQVMHG-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 417.43, ALogP 3.07, HBA 7, HBD 2, PSA 110.61, QED 0.53
Compound (SMILES): CCC(=O)Nc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: OTAISBBQPURIHL-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 403.4, ALogP 2.83, HBA 7, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Nc1nn2c(c1-c1ccccn1)CC(c1ccc3c(c1)OC(F)(F)O3)=CC2=O
InChIKey: WFZANZQMUDRADK-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 382.33, ALogP 3.13, HBA 7, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c12
InChIKey: LEVTVCXHIDCJKD-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 355.35, ALogP 1.14, HBA 7, HBD 3, PSA 123.74, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(F)cc2F)[nH]c2c(-c3ccccn3)cnn12
InChIKey: BMWVPIZPNYPUCO-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 324.29, ALogP 3.03, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(F)cc3F)[nH]c2c1-c1ccccn1
InChIKey: LKUZKZRQZUZLGZ-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 339.31, ALogP 2.61, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): O=c1cc(-c2cccc(F)c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: UJHZQHRENPMGTE-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 306.3, ALogP 2.89, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Nc1nn2c(=O)cc(-c3cccc(F)c3)[nH]c2c1-c1ccccn1
InChIKey: UNMSANRDDRDSOH-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 321.32, ALogP 2.47, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QFJGNZPESFSISS-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 356.31, ALogP 3.77, HBA 4, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1-c1ccccn1
InChIKey: FVUJJGYMRGREBD-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 371.32, ALogP 3.35, HBA 5, HBD 2, PSA 89.07, QED 0.57
Compound (SMILES): Cc1cc2cc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)ccc2o1
InChIKey: MHHNCDCLZXGRIA-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 357.37, ALogP 3.39, HBA 6, HBD 2, PSA 102.21, QED 0.5
Compound (SMILES): Cc1cc2cc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)ccc2o1
InChIKey: VFSWGKIDOKRAKP-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 342.36, ALogP 3.81, HBA 5, HBD 1, PSA 76.19, QED 0.53
Compound (SMILES): Cc1coc2ccc(-c3cc(=O)n4nc(O)c(-c5ccccn5)c4[nH]3)cc12
InChIKey: PNVANAVODJLBLC-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 358.36, ALogP 3.51, HBA 6, HBD 2, PSA 96.42, QED 0.5
Compound (SMILES): Cc1coc2ccc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)cc12
InChIKey: NIJXLVZJQXURSV-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 342.36, ALogP 3.81, HBA 5, HBD 1, PSA 76.19, QED 0.53
Compound (SMILES): Cc1coc2ccc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)cc12
InChIKey: OKVGFFZQQYHZIN-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 357.37, ALogP 3.39, HBA 6, HBD 2, PSA 102.21, QED 0.5
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4occc4c3)[nH]c2c1-c1ccccn1
InChIKey: PTSMNWVBQAXRHA-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 3.08, HBA 6, HBD 2, PSA 102.21, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2F)[nH]c2c(-c3ccccn3)cnn12
InChIKey: JKIFCBNSMNAFIZ-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 340.75, ALogP 3.54, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: PDEFLGWYSNQSGR-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 362.35, ALogP 2.49, HBA 7, HBD 1, PSA 90.74, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3cccnc3)c(O)nn12
InChIKey: QSKSWCCQKSTNOL-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 304.31, ALogP 2.46, HBA 5, HBD 2, PSA 83.28, QED 0.6
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1-c1ccccn1
InChIKey: NIQFHPOVYFJXQE-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 372.21, ALogP 3.64, HBA 5, HBD 2, PSA 89.07, QED 0.56
Compound (SMILES): Nc1nn2c(=O)cc(-c3cc4ccccc4o3)[nH]c2c1-c1ccccn1
InChIKey: OSPBMNYBZSZKNY-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 3.08, HBA 6, HBD 2, PSA 102.21, QED 0.51
Compound (SMILES): O=C(c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12)N1CCCC1
InChIKey: HCFIGBZPMCACGW-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 366.38, ALogP 1.7, HBA 6, HBD 1, PSA 88.93, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
InChIKey: RVEIKULEOUSZFD-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 366.4, ALogP 2.16, HBA 6, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): N#Cc1c(O)nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: CJBPGRARCDPWIK-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 286.68, ALogP 1.92, HBA 5, HBD 2, PSA 94.18, QED 0.71
Compound (SMILES): COc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1C#N
InChIKey: PFXSUEUSZXEBJC-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 300.71, ALogP 2.22, HBA 5, HBD 1, PSA 83.18, QED 0.79
Compound (SMILES): COc1cc(Cl)ccc1-c1cc(=O)n2ncc(-c3ccccn3)c2[nH]1
InChIKey: MFYIODPAOABJMU-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): CCCc1cnn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c12
InChIKey: QHYNHEOTDCRLSP-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 297.31, ALogP 2.37, HBA 5, HBD 1, PSA 68.62, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(Cc3ccccc3)cnn12
InChIKey: NMUAMFFGGBBURL-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 335.79, ALogP 3.93, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2Cl)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QGZMPFILBVXANM-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 357.2, ALogP 4.06, HBA 4, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
InChIKey: ZSLKGBJYEXPUMC-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 302.34, ALogP 3.06, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(N4CCOCC4)nc3)cnn12
InChIKey: LJMGDMLKCUVFOC-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 431.45, ALogP 2.36, HBA 8, HBD 1, PSA 93.98, QED 0.53
Compound (SMILES): O=C(O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: TYHOTECHUODSCU-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 313.27, ALogP 1.16, HBA 6, HBD 2, PSA 105.92, QED 0.74
Compound (SMILES): COc1ccc(-c2cnn3c(=O)cc(-c4ccccc4)[nH]c23)cn1
InChIKey: VCLYRUKKGJUDSV-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(O)nc3)cnn12
InChIKey: QMIIDBDXGAQKKV-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 304.31, ALogP 2.46, HBA 5, HBD 2, PSA 83.28, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(Br)cc3)cnn12
InChIKey: ATTPKOWLAPQIIW-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 424.25, ALogP 3.89, HBA 5, HBD 1, PSA 68.62, QED 0.53
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: 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 362.35, ALogP 2.23, HBA 7, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)c1
InChIKey: FISLQOFPHNXAQB-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 348.36, ALogP 2.77, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccc(Cl)c3)cnn12
InChIKey: PWCFYXWGLZKLOE-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 379.8, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(N4CCCCC4)nc3)cnn12
InChIKey: SPMQTTSMTNCRBP-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 429.48, ALogP 3.51, HBA 7, HBD 1, PSA 84.75, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(N4CCCCC4)nc3)cnn12
InChIKey: CBUVJIAEUCMKKB-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 371.44, ALogP 3.74, HBA 5, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]ccc4c3)[nH]c2c1-c1ccccc1
InChIKey: QYEBIMCKWNAHOJ-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 340.39, ALogP 4.15, HBA 3, HBD 2, PSA 65.95, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: TZUPALDKCKHRNG-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 363.35, ALogP 3.27, HBA 5, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)cc1
InChIKey: OVMMWQREXSNUGF-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 389.41, ALogP 3.44, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)cc(-c4ccc5ncccc5c4)[nH]c23)cc1
InChIKey: KVZLQNOPFXYVKC-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 382.42, ALogP 4.22, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4ncccc4c3)[nH]c2c1-c1ccc(F)cc1
InChIKey: KVRDGGDRFGGSSZ-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 370.39, ALogP 4.35, HBA 4, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): COc1ccc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)cc1
InChIKey: DTVBQMAMPMRGBO-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 375.38, ALogP 3.14, HBA 6, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(O)cc3)[nH]c2c1-c1ccccc1
InChIKey: NJJVCVPYIONDEW-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 317.35, ALogP 3.37, HBA 4, HBD 2, PSA 70.39, QED 0.6
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: 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 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: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
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: 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 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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical 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: 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 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: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 374.36, 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: 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 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: 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 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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical 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: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
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: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical 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: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical 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: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical 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: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
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: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
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: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
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: 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 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: 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 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: 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 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: 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 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: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical 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: 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 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: 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 321.32, ALogP 2.47, HBA 5, HBD 2, PSA 89.07, QED 0.59