lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC(NC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)C1
InChIKey: YXENROHKEFBRQI-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.44, ALogP 2.51, HBA 5, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)o3)[nH]c12
InChIKey: UYYLRCPGFZLMJE-VIFPVBQESA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.24, ALogP 2.46, HBA 5, HBD 3, PSA 95.84, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: RAHPJVAIVZVNAI-SNVBAGLBSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.41, ALogP 2.17, HBA 5, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(NC1CCCNC1)c1ccnc2[nH]c(-c3cccs3)cc12
InChIKey: CXENIFXVIZIBQT-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.43, ALogP 2.77, HBA 4, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N(CCO)CCO)cs3)[nH]c12
InChIKey: BVSWYIUYLOWFFG-ZDUSSCGKSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.53, ALogP 0.96, HBA 8, HBD 5, PSA 126.4, QED 0.36
Compound (SMILES): O=C(NC1CCCNC1)c1ccnc2nc[nH]c12
InChIKey: OQHUFSSVQWPEAE-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 245.29, ALogP 0.44, HBA 4, HBD 3, PSA 82.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(Br)cs3)[nH]c12
InChIKey: ADCYEKWZOFABRC-JTQLQIEISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.31, ALogP 2.93, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
InChIKey: IPSCYPOVUIFDIG-ZRKZCGFPSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.47, ALogP 1.83, HBA 6, HBD 4, PSA 102.93, QED 0.55
Compound (SMILES): O=C(c1nc2nccc(C(=O)NC[C@@H]3CCCNC3)c2[nH]1)c1cccs1
InChIKey: YFLPYQXSTGEUEL-LLVKDONJSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 1.98, HBA 6, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccnc2nc(-c3cc(Br)cs3)[nH]c12
InChIKey: JUYXTCSATZVABN-JTQLQIEISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1ccnc2nc(-c3ccc(Br)s3)[nH]c12
InChIKey: WQIHSGASBYIZNJ-SNVBAGLBSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.34, ALogP 3.32, HBA 5, HBD 3, PSA 82.7, QED 0.6
Compound (SMILES): NC1CCCN(c2ccnc3[nH]c(-c4cccs4)cc23)C1
InChIKey: VKJGQTHXUGBDDU-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.42, ALogP 3.22, HBA 4, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): O=C(NCC1CCCNC1)c1ccnc2[nH]c(-c3cccs3)cc12
InChIKey: BQIXWBNMFCOUOF-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 3.02, HBA 4, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1ccnc2[nH]c(-c3cccs3)cc12)C1CCCNC1
InChIKey: RQBKWXPJHKWJGO-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 3.23, HBA 4, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): NC(=O)C1CCCN(c2ccnc3[nH]ccc23)C1
InChIKey: JJGPYASUALPFMK-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 2, PSA 75.01, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N4CCOCC4)cs3)[nH]c12
InChIKey: UBIUPLRZPPJRQF-ZDUSSCGKSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 412.52, ALogP 2, HBA 7, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1ccnc2nc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: URKXGOWCAYELIQ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.81, ALogP 2.97, HBA 4, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): NCC1CCCN(c2ccnc3nc(-c4cccs4)[nH]c23)C1
InChIKey: RZWCYYKLKRIERF-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 313.43, ALogP 2.86, HBA 5, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): Nc1cccc(NC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)c1
InChIKey: JTIXLQHXLSHLLV-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 335.39, ALogP 3.52, HBA 5, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4ccccc43)nc2c1
InChIKey: YSVLEKJEYYKAFR-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 399.43, ALogP 5.22, HBA 4, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4ccccc4o3)c(N3CCCc4ccccc43)nc2c1
InChIKey: NLDORAJIPPAWNX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 5.83, HBA 5, HBD 1, PSA 79.46, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N3CCCc4ccccc43)nc2c1
InChIKey: LZYWQIVCJSRMIR-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 439.45, ALogP 5.96, HBA 5, HBD 1, PSA 79.46, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4ccccc43)nc2c1
InChIKey: ULGZOSDUVRKAOC-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 439.47, ALogP 4.85, HBA 6, HBD 1, PSA 84.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: WTKDVQXSLIXUKR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 5.23, HBA 5, HBD 1, PSA 75.55, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(F)ccc43)nc2c1
InChIKey: ODDUDYGTHBSDRN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 5.36, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIKey: BBIVJTDBZMIOIM-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 469.47, ALogP 5.97, HBA 6, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(Cl)ccc4o3)c(N3CCCc4cc(F)ccc43)nc2c1
InChIKey: UNCUBEYINQMTBF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 473.89, ALogP 6.62, HBA 5, HBD 1, PSA 79.46, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1
InChIKey: ZHHHJEXJQRDBIB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 485.93, ALogP 6.49, HBA 6, HBD 1, PSA 88.69, QED 0.31
Compound (SMILES): O=C(O)c1ccc2[nH]c(=O)c(N3CCCc4ccccc43)nc2c1
InChIKey: XYAZWVXJPIUTMQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.71, HBA 4, HBD 2, PSA 86.29, QED 0.76
Compound (SMILES): N#Cc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: WLXFDQPBSBTMIJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 424.44, ALogP 5.09, HBA 5, HBD 1, PSA 90.11, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(Br)ccc43)nc2c1
InChIKey: LBYVQUYKYRMPGQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 478.32, ALogP 5.98, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: BYJRPOGFYOLZLR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 4.32, HBA 5, HBD 2, PSA 109.41, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(C(=O)N5CCOCC5)ccc43)nc2c1
InChIKey: YBUHJGDTFALEJZ-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 512.54, ALogP 4.69, HBA 6, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: HOAVCWPJDMYVLK-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 506.56, ALogP 4.47, HBA 6, HBD 1, PSA 103.7, QED 0.43
Compound (SMILES): CN(C)c1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: KWBGDYOQOZSINZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 5.28, HBA 5, HBD 1, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(Cl)ccc43)nc2c1
InChIKey: JVESCOXRYCHGDI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 433.87, ALogP 5.87, HBA 4, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4c(F)cccc43)nc2c1
InChIKey: LMEXWDHRQXNPFV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 5.36, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCCc4cc(F)ccc43)ccc2[nH]1
InChIKey: SOOSIDQOUQEUAH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 452.49, ALogP 6.01, HBA 4, HBD 2, PSA 82.11, QED 0.35
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(F)ccc43)nc2c1
InChIKey: OYLTVXYGKWFJRJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 439.45, ALogP 5.09, HBA 5, HBD 2, PSA 95, QED 0.41
Compound (SMILES): COc1ccc2c(c1)N(c1nc3cc(C(=O)O)ccc3nc1-c1ccc(F)cc1)CCC2
InChIKey: QVAZFOZHHYIWAA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight-labeled peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 5.23, HBA 5, HBD 1, PSA 75.55, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4ccc(F)cc43)nc2c1
InChIKey: OOHZMOHFVMWDHU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 5.36, HBA 4, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc5c(cc43)OCO5)nc2c1
InChIKey: IOQSIVLALXCULC-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 443.43, ALogP 4.95, HBA 6, HBD 1, PSA 84.78, QED 0.48
Compound (SMILES): CCCNC(=O)c1c(O)nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c12
InChIKey: RXWVJWOESJPPGY-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 353.34, ALogP 0.81, HBA 7, HBD 4, PSA 141.06, QED 0.43
Compound (SMILES): CCCNC(=O)c1c(N)nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12
InChIKey: HCMNNEQORWFSAR-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 369.38, ALogP 1.18, HBA 7, HBD 3, PSA 123.74, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ccc(Cl)cc3)c(O)nn12
InChIKey: SWAPQDHZDCCHRR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.79, ALogP 3.59, HBA 5, HBD 3, PSA 99.07, QED 0.44
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: HUCWSJFHZNFKAG-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 376.81, ALogP 3.47, HBA 5, HBD 3, PSA 104.86, QED 0.44
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: YKQNUNMNWNCPCM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.82, ALogP 4.19, HBA 4, HBD 2, PSA 78.84, QED 0.49
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1
InChIKey: PUHVTJKXDIEIRA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.94, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: UVBNHRSNTOHLMQ-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 376.81, ALogP 3.59, HBA 5, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(-c3ccccc3)c(O)nn12
InChIKey: XWLWUKXNFMXYCJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.33, HBA 6, HBD 3, PSA 111.96, QED 0.45
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccc1
InChIKey: FUZWERYMQJGZTH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.94, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(Cc3ccccn3)cnn12
InChIKey: JZTTXXBFKZWAOU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.4, HBA 6, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(Cc3ccccc3)c(O)nn12
InChIKey: IFALSQHRJLJASE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 2.26, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1Cc1ccccc1
InChIKey: BYSPIMDPTIQHMN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 2.13, HBA 6, HBD 3, PSA 117.75, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2c(Cc3ccccc3)cnn12
InChIKey: VGPYWTADNCAULZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.55, HBA 5, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccc1
InChIKey: LDKPFRSNKQMFCP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.19, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(NC(C)=O)c(-c5ccccn5)c4[nH]3)ccc21
InChIKey: QYCWABKCHLTRBA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 3.08, HBA 7, HBD 2, PSA 109.97, QED 0.47
Compound (SMILES): CCC(=O)Nc1nn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c2c1-c1ccccn1
InChIKey: JJTKLDKBRRPDLK-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 400.4, ALogP 2.37, HBA 7, HBD 3, PSA 133.72, QED 0.42
Compound (SMILES): CC(=O)Nc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccn1
InChIKey: RQEHSRSYSBFTMU-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 386.38, ALogP 1.98, HBA 7, HBD 3, PSA 133.72, QED 0.43
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3)[nH]c2c1-c1ccccn1
InChIKey: NWCIEBPJGSLSNN-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): CCc1nn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c2c1-c1ccccn1
InChIKey: RTMHCIQMCQTZPW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.2, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): Cn1nnc2cc(-c3cc(=O)n4ncc(-c5ccccn5)c4[nH]3)ccc21
InChIKey: JJSHKBDZXJRECO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.03, HBA 7, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): Cn1nnc2cc(-c3cc(=O)n4nc(N)c(-c5ccccn5)c4[nH]3)ccc21
InChIKey: ZPKHYQVJHQLSDG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 1.62, HBA 8, HBD 2, PSA 119.78, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC1CN(C1COC1)C2
InChIKey: JLSGGKANEPHDNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 3.14, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cc1Cl
InChIKey: ZLXHIEUKKOWKTQ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.9, ALogP 2.95, HBA 6, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cc1C(F)(F)F
InChIKey: YSEOPHFUQZANDE-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.45, ALogP 3.32, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): CC(C)Oc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cnc1N
InChIKey: CDFGGCWMSANRDH-OEWRPIJISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.53, ALogP 3.08, HBA 7, HBD 1, PSA 78.43, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC(F)(F)F)n2)cc1Cl
InChIKey: LWSKVCMHIJLBTH-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.83, ALogP 2.79, HBA 6, HBD 1, PSA 69.2, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cc1OC(F)F
InChIKey: XRVULNJXMGSFIV-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 417.46, ALogP 2.9, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
InChIKey: IRPVABHDSJVBNZ-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 419.45, ALogP 3, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cc1C1CC1
InChIKey: YUDQOIVNJQZVLQ-NGRWLJPCSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.52, ALogP 3.17, HBA 6, HBD 1, PSA 69.2, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1Cl
InChIKey: ATUKRKKLAVISND-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.9, ALogP 2.63, HBA 6, HBD 1, PSA 69.2, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cnc1N
InChIKey: CLAXKGPZLAWOPE-LFUKPOHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.57, ALogP 2.09, HBA 8, HBD 1, PSA 103.34, QED 0.75
Compound (SMILES): CC(C)Oc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cnc1N
InChIKey: SSNDTFPQFHHUMA-MOJGAOKDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.56, ALogP 3.47, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): COc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cnc1N
InChIKey: BTQKLDWEUBTYOI-LFUKPOHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.51, ALogP 2.7, HBA 7, HBD 1, PSA 78.43, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: GQKOMGVEKYHZII-HWWDLCQESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.45, ALogP 3.09, HBA 6, HBD 1, PSA 69.2, QED 0.85
Compound (SMILES): COc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cnc1N
InChIKey: IYOQVKIDDDYMAC-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CCC3)n2)cc1C(F)(F)F
InChIKey: DTRNQYSHNFBFTA-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.48, ALogP 3.39, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C1CC1
InChIKey: DQILCWPJVRENKI-NGRWLJPCSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.52, ALogP 2.86, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CCC3)n2)cc1C1CC1
InChIKey: WLKSNJMVAVXASO-NPHXMPSESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.55, ALogP 3.25, HBA 6, HBD 1, PSA 69.2, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCC3)n2)cc1OC(F)(F)F
InChIKey: GZLFGSKHYPNFEH-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.45, ALogP 3.19, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CCC3)n2)cc1OC(F)F
InChIKey: JASKQPYVAZYBFX-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.49, ALogP 2.97, HBA 7, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UHEFRVBGJORHNV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.44, ALogP 3.05, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1OC(F)(F)F
InChIKey: LGBCLCWWJOTPLP-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.48, ALogP 3.59, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CC(C)(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: UNXJOFMLEIYDHW-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.47, ALogP 3.35, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CC3)n2)cc1C(F)(F)F
InChIKey: CMOINDSAYHUONO-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 405.42, ALogP 2.93, HBA 6, HBD 1, PSA 69.2, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)F
InChIKey: UFJSRKPYYYWBRZ-MNZLEMJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.46, ALogP 2.92, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CC3)n2)cc1C(F)F
InChIKey: ZHZCDOIEYIKDTM-HWWDLCQESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.43, ALogP 2.84, HBA 6, HBD 1, PSA 69.2, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1C(F)F
InChIKey: VYADNKLGQCGQJU-YRWFTTLQSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.49, ALogP 3.62, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1OC(F)F
InChIKey: WIQMAMHAQGIBLB-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 417.46, ALogP 2.58, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC(F)(F)F)n2)cc1C(F)(F)F
InChIKey: LYOZBTIIBZSJSL-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.38, ALogP 3.15, HBA 6, HBD 1, PSA 69.2, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(C)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: MYBBGMWIDLUXQS-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 403.48, ALogP 3.26, HBA 6, HBD 1, PSA 69.2, QED 0.83
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(C)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: JXMLSJKVAPPFOM-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.48, ALogP 3.14, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): CC1(Cn2nc(-c3cnc(N)c(C(F)(F)F)c3)cc2[C@H]2[C@@H]3CN(C4COC4)C[C@@H]32)CC1
InChIKey: PZNAGZYUVSTZKN-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 433.48, ALogP 3.39, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(-c2cc([C@H]3[C@@H]4CN(C5CCC5)C[C@@H]43)n(C3CCCC3)n2)cnc1N
InChIKey: PQHVCURIQUBZJT-OEWRPIJISA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.6, ALogP 3.24, HBA 7, HBD 1, PSA 94.11, QED 0.77