lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: MTCFCASJWUBVGX-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.45, ALogP 2.73, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: VLDJPBYBKMFSBJ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.36, ALogP 1.63, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(C3CCCC3)nc12
InChIKey: DMMFTUBCYQBWJG-LBPRGKRZSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.42, ALogP 2.41, HBA 4, HBD 4, PSA 90.04, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12
InChIKey: HCOYOZKRGRMGIL-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.39, ALogP 2.42, HBA 4, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(NC1CCCNC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: VLDJPBYBKMFSBJ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.36, ALogP 1.63, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)CC1
InChIKey: KADSEBMOTREHLE-XYPYZODXSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.45, ALogP 3, HBA 5, HBD 4, PSA 104.03, QED 0.58
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc(O)c2[nH]c(C3CCCC3)nc12
InChIKey: DQLLQCMTQCCTEP-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.44, ALogP 2.66, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(NCC1CCCCN1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: VYRHSZRZVBIDCD-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.45, ALogP 2.87, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NCC1CCCCN1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: JQLOJXHUSKTZSN-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.39, ALogP 2.02, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(NCC1CCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: NJKUDKWJZPVSAI-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.42, ALogP 2.34, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(NC1CCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: WTHXQDHNQUSBSY-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.4, ALogP 2.09, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12
InChIKey: QUHAKLIRTFIRPF-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.42, ALogP 2.66, HBA 4, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NCC1CNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: QOQKTKZYZAUZTA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.4, ALogP 1.95, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(NC1CCNC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: NEXCLKRXESRENY-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.34, ALogP 1.24, HBA 4, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): O=C(NCC1CNC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: LGKPKPRXQJVEDQ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.33, ALogP 1.1, HBA 4, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: DLNUWZOWSGXCKJ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.45, ALogP 2.73, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: QWNYPKVETAWYSZ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.36, ALogP 1.63, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: FOPKNXVYPWDCPH-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.39, ALogP 1.88, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(NCC1CCCCN1)c1ccc(O)c2[nH]c(-c3ccccc3)nc12
InChIKey: HHWUJDYTPHLTIF-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.42, ALogP 2.81, HBA 4, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NCCN1CCNCC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: LRQSKLNGWMJWMJ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.47, ALogP 1.63, HBA 6, HBD 4, PSA 93.28, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: LJPSIRPRIUNDAT-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)C1
InChIKey: UHYZCMYXHGAMGC-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.45, ALogP 2.82, HBA 5, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc(O)c2[nH]c(C3CC3)nc12
InChIKey: VCFNQZLCDVKCQD-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.39, ALogP 1.88, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(NCC1CCCCN1)c1ccc(O)c2[nH]c(C3CCCC3)nc12
InChIKey: VNAZLEQAHPPEOM-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 2.8, HBA 4, HBD 4, PSA 90.04, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: DSUNIVRRAJRRDJ-XYPYZODXSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.44, ALogP 3.03, HBA 5, HBD 4, PSA 98.24, QED 0.58
Compound (SMILES): O=C(c1ccc(O)c2[nH]c(-c3cccs3)nc12)N1CCNCC1
InChIKey: FHHUOFULEQWBBV-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 328.4, ALogP 2.04, HBA 5, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CN1CCCC(NC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)C1
InChIKey: NUIBNWKZKSUNBU-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.39, ALogP 1.97, HBA 4, HBD 3, PSA 81.25, QED 0.81
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc(O)c2[nH]c(C3CC4CCC3C4)nc12
InChIKey: PQOKBQCVPUXWDC-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.48, ALogP 2.9, HBA 4, HBD 4, PSA 90.04, QED 0.67
Compound (SMILES): O=C(NC1CCCNC1)c1ccc(O)c2[nH]c(C3CC4CCC3C4)nc12
InChIKey: HTUPKTNEAWAZLK-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2ccc(O)c3[nH]c(-c4ccc(Br)s4)nc23)C1
InChIKey: OFVZXLPLXYMCFA-LBPRGKRZSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 521.44, ALogP 4.89, HBA 6, HBD 3, PSA 107.55, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12
InChIKey: MVEAHJYWRFCHHJ-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.32, ALogP 3.24, HBA 5, HBD 4, PSA 90.04, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(C3CC4CCC3C4)nc12
InChIKey: HTUPKTNEAWAZLK-WRSKWOSUSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): NC12CC3CC(C1)CC(NC(=O)c1ccc(O)c4[nH]c(C5CC6CCC5C6)nc14)(C3)C2
InChIKey: LPRBRUJYZCFLPE-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.56, ALogP 3.95, HBA 4, HBD 4, PSA 104.03, QED 0.6
Compound (SMILES): NC12CC3CC(C1)CC(NC(=O)c1ccc(O)c4[nH]c(-c5cccs5)nc14)(C3)C2
InChIKey: YUVCSUSHDGIPKN-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.53, ALogP 3.78, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): NC1CCCC(NC(=O)c2ccc(O)c3[nH]c(C4CC5CCC4C5)nc23)C1
InChIKey: FLSNBMIFUBTWCA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.48, ALogP 3.17, HBA 4, HBD 4, PSA 104.03, QED 0.67
Compound (SMILES): N[C@H]1CC[C@@H](CNC(=O)c2ccc(O)c3[nH]c(C4CC5CCC4C5)nc23)CC1
InChIKey: MRGFHHVXSDCNRD-KJYZHBAISA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.51, ALogP 3.42, HBA 4, HBD 4, PSA 104.03, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(N4CCNCC4)s3)nc12
InChIKey: CWBZXCZNEOPRCN-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.55, ALogP 1.89, HBA 7, HBD 5, PSA 105.31, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccc(O)c2[nH]c(Cc3cccs3)nc12
InChIKey: FQTGTVOVVRVTMG-GFCCVEGCSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.48, ALogP 2.65, HBA 5, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(Cc3cccs3)nc12
InChIKey: FMCDOLBSRBSVDW-NSHDSACASA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.45, ALogP 2.4, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccc(O)c2[nH]c(Cc3cccs3)nc12
InChIKey: FQTGTVOVVRVTMG-LBPRGKRZSA-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 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.48, ALogP 2.65, HBA 5, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C#N)c(=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: JIUVAZUFHYHKTM-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.43, ALogP 2.76, HBA 6, HBD 2, PSA 104.7, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3cnccc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: ZUZSWMOMOIYTHI-MRXNPFEDSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.48, ALogP 4.75, HBA 5, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]nc3-c3cccs3)CC2)nc1
InChIKey: LXEYYJLVQJDFRM-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.44, ALogP 3.87, HBA 5, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: QKIDRFVHIHASDW-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.46, ALogP 4.08, HBA 5, HBD 2, PSA 76.73, QED 0.5
Compound (SMILES): Cc1cnc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1
InChIKey: ISVITPIGSGQNNZ-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.23, HBA 5, HBD 2, PSA 76.73, QED 0.7
Compound (SMILES): Cc1nc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]c1C
InChIKey: DVHLRUZGQGUNFR-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 3.54, HBA 5, HBD 2, PSA 76.73, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc3c([nH]2)CCCC3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: LEIFSFLOFZBLAZ-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.49, ALogP 3.8, HBA 5, HBD 2, PSA 76.73, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc3cc(F)ccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: VQZKNNJMMIGWHV-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.45, ALogP 4.22, HBA 5, HBD 2, PSA 76.73, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2nc3cc(C#N)ccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: WGLGNRZTXKHCIL-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 466.47, ALogP 3.95, HBA 6, HBD 2, PSA 100.52, QED 0.47
Compound (SMILES): N#Cc1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C(F)(F)F)C2)c1
InChIKey: HSYGTUQHSWPCQM-INIZCTEOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.39, ALogP 3.94, HBA 5, HBD 2, PSA 87.63, QED 0.57
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)Nc2nc[nH]c2C#N)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: OZXRLTOGSRHHAM-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.44, ALogP 2.38, HBA 7, HBD 3, PSA 129.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)Nc2cc(-c3ccco3)n[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: SWLJZCQKYXTNFY-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 5332 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.49, ALogP 3.77, HBA 7, HBD 3, PSA 118.97, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)n(CCN(C)C)n1
InChIKey: OUVHVYXSNDBYAJ-QGZVFWFLSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 6194 nM (pChEMBL 5.210000038146973)
Descriptors: MW 519.58, ALogP 2.85, HBA 8, HBD 2, PSA 98.21, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)Nc2n[nH]cc2C#N)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: IVCVPJRTLJIMRT-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.44, ALogP 2.38, HBA 7, HBD 3, PSA 129.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CC(O)C2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: SOPQXBPMNSJJOP-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 1.35, HBA 6, HBD 2, PSA 88.59, QED 0.77
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CCC(O)C2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: JMNSYCRIVZUDEL-JBZHPUCOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.45, ALogP 1.74, HBA 6, HBD 2, PSA 88.59, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2C(=O)N2CCC(O)CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: IFGASJFSHODATP-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.48, ALogP 2.13, HBA 6, HBD 2, PSA 88.59, QED 0.74
Compound (SMILES): COC(=O)c1ccc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)o1
InChIKey: DWSOSNROILWVRA-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.43, ALogP 3.58, HBA 7, HBD 1, PSA 87.49, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C(=O)O)o2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: GPJPYUFOKCCDKZ-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.41, ALogP 3.49, HBA 6, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C(N)=O)o2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DFICZHVRKPUPRJ-GFCCVEGCSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in phosphorylation of IP3 to IP4 incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.42, ALogP 2.89, HBA 6, HBD 2, PSA 104.28, QED 0.64
Compound (SMILES): O=C(O)CSc1nnc(-c2cccc(C(=O)O)c2)[nH]1
InChIKey: PXUGRUSPWWHRNZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 279.28, ALogP 1.35, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc(SCCC(=O)O)[nH]2)c1
InChIKey: WZRXAWOGHXZHIT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 2.35, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccccc4)CC3)c(N3CCC(c4ccccc4)CC3)nc2c1
InChIKey: XKCVTJZYYCAGBO-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 492.62, ALogP 6.1, HBA 5, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4nnn[nH]4)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: JXWYOCARONMUEH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant N-terminal GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in insect cells using myelin basic protein as substrate in presence of [33P]-ATP incubated for 120 mins by scintillation counting method
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.16, HBA 7, HBD 1, PSA 98.7, QED 0.46
Compound (SMILES): CN(C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1)S(C)(=O)=O
InChIKey: ZDHMRLLHWVUSBY-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 440.53, ALogP 2.86, HBA 6, HBD 1, PSA 103.7, QED 0.65
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCc4ccccc43)nc2c1
InChIKey: QNTAFDGTGJMGAA-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 381.44, ALogP 5.08, HBA 4, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: KAHWLDVDHKQLSX-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 321.38, ALogP 3.84, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CC1
InChIKey: IITMEKDTKBWXSY-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 319.36, ALogP 3.59, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: GCWKGSYISCSWKX-MRXNPFEDSA-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 363.42, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1
InChIKey: RSHYJNDBLZXSLE-OAHLLOKOSA-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 349.39, ALogP 2.96, HBA 5, HBD 2, PSA 86.55, QED 0.75
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: MODHPFWYLIVFGN-ZDUSSCGKSA-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 333.39, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIKey: JKKRYYTVQXUOKL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 3.98, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)cc1
InChIKey: JSLJEZDXSJJQFG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.85, HBA 5, HBD 1, PSA 75.55, QED 0.75
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIKey: UZOQISATLXPBPB-MRXNPFEDSA-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 387.36, ALogP 4.53, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: CALMFUDXDNPGQC-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 411.46, ALogP 5.09, HBA 5, HBD 1, PSA 75.55, QED 0.5
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)c(F)c1
InChIKey: ZWCJLTGYJAFRFZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(Cl)cc1
InChIKey: PWGUMJNASSFPEW-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 355.83, ALogP 4.49, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1)C1CCCC1
InChIKey: BKUWVWJDONBNID-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 347.42, ALogP 4.37, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCC4CCCCC43)nc2c1
InChIKey: PVYJSQUAGIFHMT-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 387.48, ALogP 5.15, HBA 4, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cccnc1
InChIKey: GGZSTHJCJLFQGE-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.23, HBA 5, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccco1
InChIKey: NYGQXUZKDABDDD-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 311.34, ALogP 3.43, HBA 5, HBD 1, PSA 79.46, QED 0.79
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnc2ccccc2c1
InChIKey: KSFBFGMTIZTXTJ-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 4.39, HBA 5, HBD 1, PSA 79.21, QED 0.57
Compound (SMILES): CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(N2CCOCC2)cc1
InChIKey: VBZITIJQDVOHQY-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 406.49, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.69
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCS(=O)(=O)CC3)nc2c1
InChIKey: WONLTSFFJIRUTH-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 401.42, ALogP 2.37, HBA 6, HBD 1, PSA 100.46, QED 0.72
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCS(=O)(=O)CC3)nc2c1
InChIKey: SDBANTREAUZDAU-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 383.43, ALogP 2.23, HBA 6, HBD 1, PSA 100.46, QED 0.74
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(Cl)cc4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NWBGHLJAAGHVAF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 609.13, ALogP 7.01, HBA 11, HBD 0, PSA 93.14, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(C3(c4cccc(Cl)c4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PQOJURDNHDHDOH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 609.13, ALogP 7.01, HBA 11, HBD 0, PSA 93.14, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCC(C(=O)N(C)CC#N)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SBAHBPUZCJUMPW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 608.7, ALogP 4.62, HBA 13, HBD 1, PSA 148.24, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(Br)cc4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QCDQOAUZEDZYNO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 653.58, ALogP 7.12, HBA 11, HBD 0, PSA 93.14, QED 0.17
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccccc4F)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AFGJFVIAINFEKH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 592.67, ALogP 6.49, HBA 11, HBD 0, PSA 93.14, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(C)cc4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MSSZDMRYRKOYGR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 588.71, ALogP 6.66, HBA 11, HBD 0, PSA 93.14, QED 0.19
Compound (SMILES): COc1cccc(C2(c3nc(COc4cc(OC)cc5oc(-c6cn7nc(OC)sc7n6)cc45)cs3)CCOCC2)c1
InChIKey: RIIJBJHFNGCQMR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against 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 incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 604.71, ALogP 6.36, HBA 12, HBD 0, PSA 102.37, QED 0.19