lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2cccnc2)cc1
InChIKey: CGNBINVSTGGRLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 4.69, HBA 4, HBD 1, PSA 76.13, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)c[n+]1[O-]
InChIKey: GWHVRWCMAXZEBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 511.99, ALogP 4.63, HBA 6, HBD 1, PSA 116.21, QED 0.22
Compound (SMILES): O=C(c1ccc[n+]([O-])c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: VQBJQDJWFYBJQV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.94, ALogP 2.84, HBA 6, HBD 1, PSA 102.65, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)cn1
InChIKey: BEEBVQCHEBDNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 495.99, ALogP 5.39, HBA 6, HBD 1, PSA 102.16, QED 0.34
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2scnc2c1
InChIKey: BIHUZIWQHCHYBI-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 390.47, ALogP 4.59, HBA 6, HBD 1, PSA 79.21, QED 0.55
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc(-c2ccccc2)co1
InChIKey: CPKQNJVWDKEEIN-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 387.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2s1
InChIKey: OZVSQJWMHMBDFU-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 407.47, ALogP 5.34, HBA 5, HBD 1, PSA 66.32, QED 0.5
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1)C1CC1
InChIKey: LJRGPOSGNRRDNU-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 377.38, ALogP 4.48, HBA 5, HBD 1, PSA 79.46, QED 0.56
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-n1cnc2ccccc21
InChIKey: JODANXPMAYSDGT-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 361.4, ALogP 3.51, HBA 6, HBD 1, PSA 84.14, QED 0.6
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1)C1CC1
InChIKey: VPXQOCGZRDUCFL-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 358.4, ALogP 4.07, HBA 4, HBD 2, PSA 82.11, QED 0.57
Compound (SMILES): C[C@H]1COCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: MWGREAUBIXKKTG-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 388.43, ALogP 3.7, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: ZXNMEEGSADJYDY-MRXNPFEDSA-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 421.43, ALogP 4.5, HBA 6, HBD 1, PSA 88.69, QED 0.51
Compound (SMILES): CC[C@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: SPJIAKWTNRHZMZ-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 393.42, ALogP 5.12, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1
InChIKey: YOVIPOGPVUTULK-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 386.46, ALogP 4.86, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: SPJIAKWTNRHZMZ-GFCCVEGCSA-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 393.42, ALogP 5.12, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCC[C@@H]3C)ccc2[nH]1
InChIKey: CQGCVTTTZQCQSM-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 386.46, ALogP 4.77, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)ccc2[nH]1
InChIKey: QGGBKOZHYLWKJJ-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 374.44, ALogP 4.63, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(-c2ccccc2)o1
InChIKey: DMWNCWWWTSTMTC-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 387.44, ALogP 5.1, HBA 5, HBD 1, PSA 79.46, QED 0.51
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc[nH]c1
InChIKey: ZCVMKLHFUPBOIS-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 310.36, ALogP 3.17, HBA 4, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): Cc1coc2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: CHAQZNLBANSVJR-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 375.43, ALogP 4.89, HBA 5, HBD 1, PSA 79.46, QED 0.55
Compound (SMILES): Cc1c[nH]c2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12
InChIKey: KVXWDHUOLVPLHD-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 374.44, ALogP 4.63, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIKey: SEQCVAKNODWCHG-GFCCVEGCSA-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 377.4, ALogP 3.71, HBA 6, HBD 1, PSA 84.78, QED 0.74
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCCC[C@@H]3C)ccc2[nH]1
InChIKey: ZYEKSELKTXPICM-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 400.48, ALogP 5.16, HBA 4, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C3CC3)ccc2[nH]1
InChIKey: AJBJYEBLRRYFOC-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 372.43, ALogP 4.38, HBA 4, HBD 2, PSA 82.11, QED 0.56
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)c(O)cc2nc1-c1ccc2[nH]ncc2c1
InChIKey: TXIFVEJVMDXVNX-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 389.42, ALogP 3.57, HBA 6, HBD 3, PSA 115.23, QED 0.49
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 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 0.74
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 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 3.36, 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 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 0.76
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 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): 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 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 0.74
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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 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 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.76
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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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): 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 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 4.51, HBA 4, HBD 1, PSA 66.32, QED 0.74
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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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): 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 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): 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 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 374.4, ALogP 3.28, HBA 7, HBD 1, PSA 94.01, 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 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 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 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 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 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 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 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 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 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 333.31, ALogP 1.92, HBA 7, HBD 2, PSA 117.76, QED 0.51
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 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 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
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 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 347.34, 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 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 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 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 356.77, 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 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 356.77, 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 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 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 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 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 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 370.8, ALogP 3.71, HBA 6, HBD 1, PSA 85.42, QED 0.59
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 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 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 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 332.32, ALogP 2.53, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccn(C)n4)c3[nH]2)ccc1Cl
InChIKey: QLPCGJIYMICBGQ-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 355.79, ALogP 2.75, HBA 6, HBD 1, PSA 77.21, QED 0.61
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: WFNAILLJVSFJMJ-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 345.37, ALogP 2.45, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)s4)c3[nH]2)ccc1Cl
InChIKey: HGUKDAAWABNUSK-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 372.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3nccs3)cnn12
InChIKey: SMLSWMSUOROXFZ-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 328.78, ALogP 3.47, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1csc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)n1
InChIKey: AGWNLNOJIOLMLX-UHFFFAOYSA-N
Target: 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 342.81, ALogP 3.77, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5noc6ccccc56)c4[nH]3)ccc21
InChIKey: IREPRRJUWAKECD-UHFFFAOYSA-N
Target: 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 396.41, ALogP 3.87, HBA 7, HBD 1, PSA 94.01, QED 0.49
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(-c6ccccc6)o5)c4[nH]3)ccc21
InChIKey: CCCHODQQLJBPLZ-UHFFFAOYSA-N
Target: 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 422.45, ALogP 4.38, HBA 7, HBD 1, PSA 94.01, QED 0.45
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12
InChIKey: YPRFGCJTWZKQFB-UHFFFAOYSA-N
Target: 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 369.81, ALogP 3.24, HBA 6, HBD 1, PSA 77.21, QED 0.6
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: XELSVAHEMHYPIC-UHFFFAOYSA-N
Target: 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 339.79, ALogP 3.23, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c12
InChIKey: CDCLTQVEAFMJMC-UHFFFAOYSA-N
Target: 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 373.42, ALogP 2.94, HBA 7, HBD 1, PSA 85.8, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)n[nH]5)c4[nH]3)ccc21
InChIKey: NCEAEJKPAMXCEZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4cc(C)n[nH]4)c3[nH]2)ccc1Cl
InChIKey: PGSOGIYVJJDJPJ-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 355.79, ALogP 3.05, HBA 5, HBD 2, PSA 88.07, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3cc[nH]n3)cnn12
InChIKey: DSWIUDPISTWQHR-UHFFFAOYSA-N
Target: 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 346.18, ALogP 3.39, HBA 4, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: KNYJJFISOYEOLB-UHFFFAOYSA-N
Target: 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 331.34, ALogP 1.97, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: JWUSFZKTVHCNLX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CN1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: JWIOHBJBAYIYGD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.75, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCNCC3)nc2c1
InChIKey: OYRQAUBBVFRQJI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.4, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: KTIROGJCOITTNP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.56, QED 0.54
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIKey: KYMQKAODIPAHDO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 477.49, ALogP 6.4, HBA 4, HBD 1, PSA 66.32, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: ZZDAZWSQMIAHCM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 4.98, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIKey: CLSXIBQTHKVJFG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 4.33, HBA 6, HBD 1, PSA 78.79, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1
InChIKey: SWHUGSSYBZZLMR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCC3)nc2c1
InChIKey: QNWSYLAQEPRNTF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.99, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccccc4)CC3)nc2c1
InChIKey: VBOARJZBQGMIEJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt # Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 5.38, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): COc1cc(OCc2cnnn2-c2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HMDXNKYJONMJPU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.5, ALogP 4.38, HBA 11, HBD 0, PSA 101.73, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WGKGQUMXVRJABH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.56, ALogP 6.94, HBA 10, HBD 0, PSA 83.91, QED 0.21