lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: LDNIALWGVHIOJL-LBPRGKRZSA-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 353.4, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: ZCTTYVIVEMZVFW-LBPRGKRZSA-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 367.38, ALogP 3.36, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCC[C@@H]3C(F)(F)F)nc2c1
InChIKey: ZETQOGVBIWRSET-QGZVFWFLSA-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 419.38, ALogP 5.06, HBA 4, HBD 1, PSA 66.32, QED 0.6
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C(C)(C)C
InChIKey: CFORRWSIPRDYIG-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 353.4, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIKey: KOCTTWWLWSUHNQ-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 379.44, ALogP 4.9, HBA 4, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): Cc1ccccc1N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: RRVPWSFFMYWNHX-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 387.41, ALogP 5.21, HBA 4, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): CC(C)(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: QFJNYGFQEHEWTC-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 339.37, ALogP 4.34, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): CCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C(C)C
InChIKey: PARBWTIWFTYNDO-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 353.4, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIKey: LMHHESMIXQKNEC-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 393.46, ALogP 5.29, HBA 4, HBD 1, PSA 66.32, QED 0.64
Compound (SMILES): CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: CZPMTQKYMJNOID-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 339.37, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): C[C@H]1CNCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: YSDCXPRESMDZSH-LBPRGKRZSA-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 366.4, ALogP 2.93, HBA 5, HBD 2, PSA 78.35, QED 0.74
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1F
InChIKey: UMGQJNFJZYZIPD-NSHDSACASA-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 369.37, ALogP 4.26, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1F
InChIKey: LZMMMXBIYIERPJ-LBPRGKRZSA-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 383.4, ALogP 4.65, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): Cc1cc(F)ccc1-c1nc2ccc(C(=O)O)cc2nc1N1CCC[C@@H]1C
InChIKey: UGYZUYYXWJRWED-ZDUSSCGKSA-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 365.41, ALogP 4.43, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C
InChIKey: UJJBXNNNFVIICL-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 353.4, ALogP 4.29, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(N)=O)cc1
InChIKey: NZAIREKENDLPID-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 364.41, ALogP 2.94, HBA 5, HBD 2, PSA 109.41, QED 0.72
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)c(O)cc2nc1-c1ccc(F)cc1
InChIKey: LFLQRZMEKFBWRL-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 355.37, ALogP 3.68, HBA 5, HBD 2, PSA 86.55, QED 0.74
Compound (SMILES): C[C@@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: BXYWNNBCTFBNED-CYBMUJFWSA-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 365.41, ALogP 4.51, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): COc1cc2nc(-c3ccc(F)cc3)c(N(C)C(C)C)nc2cc1C(=O)O
InChIKey: BSJHQXDLPNSMKF-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 369.4, ALogP 3.99, HBA 5, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)c(F)cc2nc1-c1ccc(F)cc1
InChIKey: LHBDXCMNGSETQR-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 357.36, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CN(CC(F)(F)F)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: IBHWONCSHWMJNW-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 379.31, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)[C@H]1CC[C@H](O)CC1
InChIKey: YCEITLNFWAAWHC-QAQDUYKDSA-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 395.43, ALogP 3.87, HBA 5, HBD 2, PSA 86.55, QED 0.7
Compound (SMILES): CN[C@H]1CC[C@H](N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: FNUJJUNCZBNFBI-IYARVYRRSA-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 408.48, ALogP 4.1, HBA 5, HBD 2, PSA 78.35, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: YRINCTHMEQCEMY-WGSAOQKQSA-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 436.49, ALogP 4.02, HBA 5, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: VQQQQIRMJJMAFZ-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 394.41, ALogP 2.8, HBA 5, HBD 1, PSA 86.63, QED 0.74
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1
InChIKey: WHPDGYFASRTPCX-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 456.48, ALogP 4.1, HBA 5, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: FCIRAYUAICUXRT-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 430.46, ALogP 2.22, HBA 6, HBD 1, PSA 103.7, QED 0.68
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC(c4ccccn4)CC3)nc2c1
InChIKey: CPSIGEVKWMSHHW-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 428.47, ALogP 4.91, HBA 5, HBD 1, PSA 79.21, QED 0.5
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)c(O)cc2nc1-c1ccc(F)cc1
InChIKey: TXBZLMDSTWZQFI-NSHDSACASA-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 367.38, ALogP 3.83, HBA 5, HBD 2, PSA 86.55, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: VGPAOYWLWWOUAW-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 387.41, ALogP 4.77, HBA 4, HBD 1, PSA 66.32, QED 0.53
Compound (SMILES): CN(Cc1ccccn1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: ZONMABJWTYATPJ-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 388.4, ALogP 4.17, HBA 5, HBD 1, PSA 79.21, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)cc1
InChIKey: WOHSBNVPMJNUCU-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 389.38, ALogP 4.86, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CCN1CCC(N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIKey: WGMPSBONQCGIOX-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 408.48, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): CCN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)[C@@H](C)C1
InChIKey: WTGQLFGBDNYKMO-AWEZNQCLSA-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 394.45, ALogP 3.66, HBA 5, HBD 1, PSA 69.56, QED 0.73
Compound (SMILES): CCCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: IZRAZUZULRPRLN-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 353.4, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CCCN(CCC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: OZBRLBINZJTDPM-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 367.42, ALogP 4.76, HBA 4, HBD 1, PSA 66.32, QED 0.65
Compound (SMILES): CC(C)CN(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: YJEHFXNHOSETNO-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 353.4, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CCC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: ZOBHMCJHEBCIDO-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 379.44, ALogP 4.9, HBA 4, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: BLUQKEFNVDZORH-HNNXBMFYSA-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 401.44, ALogP 5.33, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCC3)nc2c1
InChIKey: KSOSMBIHLIURIR-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 337.35, ALogP 3.73, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC3)nc2c1
InChIKey: WQONUXIVTVVECW-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 323.33, ALogP 3.34, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCC1
InChIKey: PIGGCTHZBRMRJA-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 351.38, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1F
InChIKey: GGGZMRUTRIRCSV-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 357.36, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1
InChIKey: YWGBYDRUISHZSH-NSHDSACASA-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 369.37, ALogP 4.26, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIKey: DTCGHNJHIKLFGT-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 378.43, ALogP 3.8, HBA 5, HBD 2, PSA 95.42, QED 0.7
Compound (SMILES): CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5CC)c4)[nH]c23)o1
InChIKey: UDWFEKMMZPXAIV-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 374.4, ALogP 3.28, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): Cc1nc2[nH]c(-c3ccc4c(c3)OCCO4)cc(=O)n2n1
InChIKey: LMTNHFVRJDZERY-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 284.28, ALogP 1.16, HBA 6, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2ncnn12
InChIKey: QNGRJMDPSDHAPE-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 270.25, ALogP 0.86, HBA 6, HBD 1, PSA 81.51, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2nc(Cc3ccccc3)nn12
InChIKey: KSEILFKCERXZPJ-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 360.37, ALogP 2.45, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(Cc4ccccc4)nc3[nH]2)cc1
InChIKey: OMNPYNSKNHMMKK-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 332.36, ALogP 2.68, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2nc(-c3ccc(F)cc3)nn12
InChIKey: WVBRWJOSEXQMOW-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 346.33, ALogP 2.77, HBA 5, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(-c5ccc(F)cc5)nc4[nH]3)ccc21
InChIKey: HZYLABMZRPZPOD-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 374.38, ALogP 3.26, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccccc3Cl)nn12
InChIKey: LHHZVPXBBLITLJ-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 363.77, ALogP 2.68, HBA 6, HBD 2, PSA 104.62, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: BULPKYGBRFHBTD-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 343.35, ALogP 2.33, HBA 6, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): NC(=O)c1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: QGCZTNPXHZYQNO-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 296.25, ALogP -0.55, HBA 7, HBD 3, PSA 147.71, QED 0.45
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(-c5ccccc5Cl)nc4[nH]3)ccc21
InChIKey: ZSTUJLVJQHXJHI-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 390.83, ALogP 3.77, HBA 6, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)nc3[nH]2)cc1
InChIKey: HECRMPAEMVMUBK-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 256.26, ALogP 1.4, HBA 5, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2nc(-c3ccccn3)nn12
InChIKey: DXZLJVLYHGIQAO-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 347.33, ALogP 1.92, HBA 7, HBD 1, PSA 94.4, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2nc(-c3ccccn3)nn12
InChIKey: UEGPBLAKXZDCTM-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 333.31, ALogP 1.88, HBA 7, HBD 1, PSA 94.4, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: FEXRQCIKQPBYLX-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 363.77, ALogP 2.68, HBA 6, HBD 2, PSA 104.62, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccc(F)cc3)nn12
InChIKey: IEGIKTJNRGFOOM-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 347.31, ALogP 2.16, HBA 6, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: IVEONZSCUVHECF-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 329.32, ALogP 2.02, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(-c5ccc(Cl)cc5)nc4[nH]3)ccc21
InChIKey: GFZXHASHYNEKBD-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 390.83, ALogP 3.77, HBA 6, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): Cc1nc2[nH]c(-c3ccc4[nH]nnc4c3)cc(=O)n2n1
InChIKey: SCZOOBGKKPJGTN-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 267.25, ALogP 0.66, HBA 6, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: ZTFBHOQXBJKXSU-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 362.78, ALogP 3.28, HBA 5, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(Cc3ccccc3)nn12
InChIKey: HLIGXHJFAZCCBD-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 343.35, ALogP 1.95, HBA 6, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ncco3)cnn12
InChIKey: JMPMWVSIRYQGMW-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 322.28, ALogP 2.07, HBA 7, HBD 1, PSA 94.65, QED 0.61
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ncco1
InChIKey: REHAYNNVXFSJMV-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 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)o1
InChIKey: JCVKFWNRNHOVCO-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 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: KWYVTHFOLGCRRD-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 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1
InChIKey: XKNAXMSBMFLLEO-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 333.31, ALogP 1.92, HBA 7, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1
InChIKey: IWUBMIQPIBNVKX-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 347.34, ALogP 2.18, HBA 7, HBD 2, PSA 117.76, QED 0.52
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: GLYYAWRRPPLIPI-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 327.73, ALogP 2.7, HBA 6, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): Cc1noc(-c2c(C)nn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: JCEJDTRFJHTESA-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 341.76, ALogP 3.01, HBA 6, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): Cc1noc(-c2c(O)nn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: VRWLHGPJGVRSNG-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 343.73, ALogP 2.41, HBA 7, HBD 2, PSA 109.31, QED 0.58
Compound (SMILES): COc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1nc(C)no1
InChIKey: HVBKGKSKCCOWAR-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 357.76, ALogP 2.71, HBA 7, HBD 1, PSA 98.31, QED 0.6
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1
InChIKey: BXWKLYQJQWEQOQ-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 333.31, ALogP 1.92, HBA 7, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)ccc21
InChIKey: DZJYOIVYJGYACB-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 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc(C)co5)c4[nH]3)ccc21
InChIKey: XUIPDJYSURCCFS-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 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)o1
InChIKey: DVGGXFSYSJVJMJ-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 350.33, ALogP 2.64, HBA 7, HBD 1, PSA 94.65, QED 0.61
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1
InChIKey: KPFDWANTTFWXAT-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 347.34, ALogP 2.18, HBA 7, HBD 2, PSA 117.76, QED 0.52
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: QRNUOQSWDWYIQN-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 350.33, ALogP 2.64, HBA 7, HBD 1, PSA 94.65, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)o4)c3[nH]2)ccc1Cl
InChIKey: HDOSUZWXWDSAMA-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 356.77, ALogP 3.32, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: NXZNYSLONOJIDK-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 356.77, ALogP 3.32, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncco4)c3[nH]2)ccc1Cl
InChIKey: TVTZCNYEHGIYSB-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 342.74, ALogP 3.01, HBA 6, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: RJJGECSAGZVACF-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 346.35, ALogP 2.71, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: IZXBKTWWMUBHGO-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 370.8, ALogP 3.71, HBA 6, HBD 1, PSA 85.42, QED 0.59
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]ncc5c4)[nH]c23)n1
InChIKey: DTTDHGLMEIUFDL-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 332.32, ALogP 2.53, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ncco3)cnn12
InChIKey: JLETXTPNGHRBQW-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 318.3, ALogP 2.22, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]ncc5c4)[nH]c23)o1
InChIKey: DFWJBBGTQOEFDU-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 332.32, ALogP 2.53, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc(C)cs5)c4[nH]3)ccc21
InChIKey: LHHSWIWSGODULK-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 376.45, ALogP 3.49, HBA 7, HBD 1, PSA 80.87, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nccs5)c4[nH]3)ccc21
InChIKey: XTICONZRZIIJQE-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 362.42, ALogP 3.18, HBA 7, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5CC)c4)[nH]c23)n1
InChIKey: WYVBTFTYKGFBCX-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 374.4, ALogP 3.28, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(C)c(-c5ncco5)c4[nH]3)ccc21
InChIKey: PUCWTPSREFWGKJ-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 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCn1ncc2c(-c3cc(=O)n4nc(C)c(-c5ncc(C)o5)c4[nH]3)cccc21
InChIKey: BTLCIXXEEXTFFJ-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 374.4, ALogP 3.33, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nnc(C)o5)c4[nH]3)ccc21
InChIKey: XQZMIVYKFCAGMO-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 361.37, ALogP 2.42, HBA 8, HBD 1, PSA 106.9, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ccn(C)n5)c4[nH]3)ccc21
InChIKey: RNNQQKXGDJOLKF-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 359.39, ALogP 2.46, HBA 7, HBD 1, PSA 85.8, QED 0.54
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc6ccccc6o5)c4[nH]3)ccc21
InChIKey: SHVRQZAGKQSIPU-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 396.41, ALogP 3.87, HBA 7, HBD 1, PSA 94.01, QED 0.49
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4ncco4)c3[nH]2)ccc1Cl
InChIKey: XGOGDHURRWAXOC-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 356.77, ALogP 3.4, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4ncc(CC)o4)c3[nH]2)ccc1Cl
InChIKey: JPHJUDCYKXQMAX-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 384.82, ALogP 3.96, HBA 6, HBD 1, PSA 85.42, QED 0.56
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4ncc(C)o4)c3[nH]2)ccc1F
InChIKey: BQHQDEYVBMZGMV-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 354.34, ALogP 3.19, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)o1
InChIKey: SUHRZZCMJXQMRJ-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 424.77, ALogP 4.25, HBA 6, HBD 1, PSA 85.42, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OC(F)(F)F)c4)[nH]c23)o1
InChIKey: IKOJPAUJGZJMQK-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 410.74, ALogP 4.21, HBA 6, HBD 1, PSA 85.42, QED 0.55
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4nccs4)c3[nH]2)ccc1Cl
InChIKey: HHXYOROBFNJYEA-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 358.81, ALogP 3.48, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc6ccccc6s5)c4[nH]3)ccc21
InChIKey: OIABXDYWIUQZST-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 412.48, ALogP 4.34, HBA 7, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4nc5ccccc5s4)c3[nH]2)ccc1Cl
InChIKey: RJJPETNLFHBJTO-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 408.87, ALogP 4.63, HBA 6, HBD 1, PSA 72.28, QED 0.47