lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])OCCC2(C)C
InChIKey: FPFAOKKOOPQSOB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.37, ALogP 3.89, HBA 5, HBD 1, PSA 106.74, QED 0.5
Compound (SMILES): COc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1C)N(C)CCC2(C)C
InChIKey: LRGNSLYOTPKOBO-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.45, ALogP 4.05, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OCNUQLFGICTGRF-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.49, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): Cn1c(N2CCO[C@H]3c4ccccc4CC[C@@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: CSSRUFUOLVLSMY-FPOVZHCZSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 392.43, ALogP 2.87, HBA 6, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): Cn1c(N2CC3CCC2C(c2ccccc2)C3)nc(-c2ccncc2)cc1=O
InChIKey: WICVCRKZHDSYPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.47, ALogP 3.61, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1ccccc1NC1CC2CCC(C1)N2c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: CTJXOCNHDMTTAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.5, ALogP 3.6, HBA 7, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1[C@H]2OCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: DHYOOZLOENIXDV-UNMCSNQZSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.46, ALogP 2.88, HBA 7, HBD 0, PSA 69.48, QED 0.65
Compound (SMILES): Cn1c(N2CCO[C@H]3c4ccccc4OC[C@H]32)nc(-c2ccncn2)cc1=O
InChIKey: LBGQEEFZCNOWQS-APWZRJJASA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 377.4, ALogP 1.58, HBA 8, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): Cn1c(N2CCO[C@H]3CCCC[C@@H]32)nc(-c2ccncn2)cc1=O
InChIKey: UXFQGSYJTZENGU-GJZGRUSLSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.39, ALogP 1.39, HBA 7, HBD 0, PSA 73.14, QED 0.83
Compound (SMILES): Cn1c(N2C3CCCC2CC3)nc(-c2ccncc2F)cc1=O
InChIKey: DRDUOZDGVYODEI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 314.36, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.85
Compound (SMILES): Cl.Cl.Cn1c(N2CCN3CCc4ccccc4C3C2)nc(-c2ccncc2)cc1=O
InChIKey: IDFYWZBORCNNSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.46, ALogP 2.26, HBA 6, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): COc1ccccc1N1C[C@@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)C[C@@H]2C1
InChIKey: UOKVKWPGQXGMKN-IYBDPMFKSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.48, ALogP 2.56, HBA 7, HBD 0, PSA 63.49, QED 0.65
Compound (SMILES): COc1cccc(N[C@@H]2CCN(c3nc(-c4ccncn4)cc(=O)n3C)C2)c1
InChIKey: XNXSFGJAYRDNAX-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.44, ALogP 1.94, HBA 8, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2Cc2ccccc2)nc(-c2ccncc2F)cc1=O
InChIKey: ROEXPGOKMVNMLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.42, ALogP 3.19, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: MXORTFNDXYFZRN-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.44, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ncccn2)CCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: SBUORCUPNXXUQT-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.42, ALogP 1.49, HBA 8, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: WZYRMNVFILIUKF-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.52, ALogP 1.65, HBA 8, HBD 0, PSA 87.46, QED 0.62
Compound (SMILES): C[C@H](N)c1nc(-c2ccc(N3CCN(c4nc(-c5ccncc5)cc(=O)n4C)[C@H](C)C3)cc2)no1
InChIKey: QZFMRKUWGQGULE-SJORKVTESA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.55, ALogP 2.63, HBA 10, HBD 1, PSA 119.2, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCNCC4)s3)[nH]c12
InChIKey: QICJKTZFVSLZKM-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.54, ALogP 1.58, HBA 7, HBD 4, PSA 97.97, QED 0.52
Compound (SMILES): NC12CC3CC(C1)CC(NC(=O)c1ccnc4[nH]c(C5CC5)nc14)(C3)C2
InChIKey: PZYULLZLYXQFGR-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 351.45, ALogP 2.62, HBA 4, HBD 3, PSA 96.69, QED 0.79
Compound (SMILES): NC12CC3CC(C1)CC(NC(=O)c1ccnc4nc(-c5cccs5)[nH]c14)(C3)C2
InChIKey: DOATZQNEWAOVAB-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.52, ALogP 3.47, HBA 5, HBD 3, PSA 96.69, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccnc3[nH]c(C4CC4)nc23)CC1
InChIKey: ZKPCKCLGTSHUOH-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 299.38, ALogP 1.83, HBA 4, HBD 3, PSA 96.69, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(C3CC3)nc12
InChIKey: GZGNFRFGJHAUSO-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.35, ALogP 1.32, HBA 4, HBD 3, PSA 82.7, QED 0.79
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2[nH]c(C3CC3)nc12
InChIKey: RFUTXHLJWWTWBO-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 299.38, ALogP 1.56, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): NC1CCCC(NC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)C1
InChIKey: ZJKDLUAURKPIPO-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.44, ALogP 2.69, HBA 5, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(CC3CC3)[nH]c12
InChIKey: USOMSUNDSILEED-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.38, ALogP 1.39, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2[nH]c(-c3cccs3)nc12
InChIKey: BMCFZLVWAMXZEH-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.44, ALogP 2.42, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): NC[C@H]1CC[C@H](NC(=O)c2ccnc3[nH]c(C4CC4)nc23)CC1
InChIKey: WJYRIBQMIKRCKW-UMSPYCQHSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.41, ALogP 2.08, HBA 4, HBD 3, PSA 96.69, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(Cc3cccs3)[nH]c12
InChIKey: UNUNCYXWARWXMF-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 341.44, ALogP 2.09, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): NCC1CCCC(CNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)C1
InChIKey: CSKKHGUHJKUGMM-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.49, ALogP 3.18, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): N[C@@H]1CCN(c2ccc(-c3nc4nccc(C(=O)N[C@H]5CCCNC5)c4[nH]3)s2)C1
InChIKey: JSPGQWRSNRCAMR-OLZOCXBDSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.54, ALogP 1.71, HBA 7, HBD 4, PSA 111.96, QED 0.52
Compound (SMILES): N[C@H]1CC[C@@H](CNC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)CC1
InChIKey: MRMNIGPQYRHGCB-TXEJJXNPSA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 355.47, ALogP 2.93, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): O=C(NCC1CCCNC1)c1ccnc2[nH]c(-c3cccs3)nc12
InChIKey: BMCFZLVWAMXZEH-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.44, ALogP 2.42, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: RAHPJVAIVZVNAI-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.41, ALogP 2.17, HBA 5, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccnc2nc(Cc3cccs3)[nH]c12
InChIKey: KZGINSXQBZOJCR-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.47, ALogP 2.34, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): O=C(NC[C@H]1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: BMCFZLVWAMXZEH-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 341.44, ALogP 2.42, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCC(O)C4)s3)[nH]c12
InChIKey: ZQKASTDLJWUYNC-UEWDXFNNSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.52, ALogP 1.74, HBA 7, HBD 4, PSA 106.17, QED 0.52
Compound (SMILES): NC[C@H]1CC[C@H](NC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)CC1
InChIKey: XAHWSXPYFQKWAM-HAQNSBGRSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.47, ALogP 2.93, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CN(CCO)c1ccc(-c2nc3c(C(=O)N[C@H]4CCCNC4)ccnc3[nH]2)s1
InChIKey: HIWKWEGWYJKVNM-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.51, ALogP 1.6, HBA 7, HBD 4, PSA 106.17, QED 0.5
Compound (SMILES): O=C(NC1CCCNC1)c1ccnc2nc(-c3cccs3)[nH]c12
InChIKey: RAHPJVAIVZVNAI-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.41, ALogP 2.17, HBA 5, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(C3CC4CCC3C4)[nH]c12
InChIKey: SCSLIIMUBOKELV-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.44, ALogP 2.34, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N4CCNCC4)cs3)[nH]c12
InChIKey: WJWPEKQYRZQKFL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.54, ALogP 1.58, HBA 7, HBD 4, PSA 97.97, QED 0.52
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)o3)[nH]c12
InChIKey: MGGQRGPIDRQXDA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.27, ALogP 2.71, HBA 5, HBD 3, PSA 95.84, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)CC1
InChIKey: YYJOTJZRPAAQGV-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 1 hr by fluorescence polarization based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.44, ALogP 2.69, HBA 5, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): NC[C@H]1CC[C@H](CNC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)CC1
InChIKey: VCXNAJPRHWPYMN-JOCQHMNTSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.49, ALogP 3.18, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): CC1(C)CC(NC(=O)c2ccnc3nc(-c4cccs4)[nH]c23)CC(C)(CN)C1
InChIKey: VNTMSQYTBBUVGE-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.55, ALogP 3.96, HBA 5, HBD 3, PSA 96.69, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCOCC4)s3)[nH]c12
InChIKey: RWLSMWFSZYKXRY-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.52, ALogP 2, HBA 7, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(CC(F)F)C[C@@H]21
InChIKey: YSCUDZSKNZANRD-PBKGOJFUSA-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 nM (pChEMBL 9)
Descriptors: MW 415.41, ALogP 4.04, HBA 5, HBD 1, PSA 59.97, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: LROXJGZSMIOABE-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 433.48, ALogP 4.6, HBA 5, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cc1Cl
InChIKey: LEOWEIJSDSRDCI-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.94, ALogP 3.87, HBA 6, HBD 1, PSA 69.2, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(Cl)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: HQDGTLMALQFOMM-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.93, ALogP 4.24, HBA 5, HBD 1, PSA 58.97, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)CC(=O)N3)cc1C1CCN(C2COC2)CC1
InChIKey: LEMBEHJTOUJYIQ-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 381.48, ALogP 2.6, HBA 6, HBD 1, PSA 72.28, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCOC3)n2)cc1Cl
InChIKey: POLSBJKVDBWYQO-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.91, ALogP 2.72, HBA 7, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: NJYKWCYJGYJRDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.47, ALogP 3.72, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C2COC2)CC1
InChIKey: TWYUPZIQFNEHLH-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.46, ALogP 3.71, HBA 6, HBD 1, PSA 69.2, QED 0.83
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: NMPSOSFVIOEGFH-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.49, ALogP 3.46, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(Cl)c2)cc1C1CCN(C2COC2)CC1
InChIKey: NUWMYJNYJQLGCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.9, ALogP 3.34, HBA 6, HBD 1, PSA 69.2, QED 0.89
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cnc3c2)cc1C1CCN(C2COC2)CC1
InChIKey: YEVYQGJGKKVNDZ-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 366.47, ALogP 2.98, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)C(C)(C)C(=O)N3)cc1C1CCN(C2COC2)CC1
InChIKey: MKNACNPQPJCSHH-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 409.53, ALogP 3.33, HBA 6, HBD 1, PSA 72.28, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cc1C(F)(F)F
InChIKey: FPJGVTZREYEFAS-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.49, ALogP 4.24, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C(C)C)n2)cnc1N
InChIKey: TUDQYKXHNYUTET-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 355.49, ALogP 2.99, HBA 6, HBD 1, PSA 69.2, QED 0.91
Compound (SMILES): CCOc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C(C)C)n2)cnc1N
InChIKey: CTGRJBNLVMZPNP-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.51, ALogP 3.09, HBA 7, HBD 1, PSA 78.43, QED 0.82
Compound (SMILES): CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C(C)C)n2)cnc1N
InChIKey: LNMMNDJBUGQDOA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.54, ALogP 3.47, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CCOc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cnc1N
InChIKey: RXNPEEBDBFVTPL-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 = 990 nM (pChEMBL 6)
Descriptors: MW 447.53, ALogP 3.86, HBA 7, HBD 1, PSA 78.43, QED 0.72
Compound (SMILES): CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cnc1N
InChIKey: WANMPRCUUCJGPN-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.56, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.69
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cc1OCC1CC1
InChIKey: YYMPPNLAYCTNBR-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.57, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): COc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cnc1N
InChIKey: PSQQHUAWOFHNTA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.52, ALogP 3.23, HBA 7, HBD 1, PSA 78.43, QED 0.83
Compound (SMILES): COc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C(C)C)n2)cnc1N
InChIKey: JYBGMHQRAZXAEJ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.49, ALogP 2.7, HBA 7, HBD 1, PSA 78.43, QED 0.87
Compound (SMILES): CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cnc1N
InChIKey: QGAWSOACWPPGOD-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.58, ALogP 4.01, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cc1Cl
InChIKey: ADEIRETUHWLJGQ-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 437.92, ALogP 4.12, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C#N)c2)cc1C1CCN(C2COC2)CC1
InChIKey: QCVKEOAREYXRPH-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.47, ALogP 2.56, HBA 7, HBD 1, PSA 92.99, QED 0.89
Compound (SMILES): N#Cc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cnc1N
InChIKey: FUXVKTJRMWIRJW-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.51, ALogP 3.09, HBA 7, HBD 1, PSA 92.99, QED 0.86
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)OCCN3)cc1C1CCN(C2COC2)CC1
InChIKey: RFZULWQQBWTSTI-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 383.5, ALogP 2.91, HBA 7, HBD 1, PSA 64.44, QED 0.88
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)C(C)(C)CN3)cc1C1CCN(C2COC2)CC1
InChIKey: XBLRRFFFLYPMFF-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.55, ALogP 3.81, HBA 6, HBD 1, PSA 55.21, QED 0.85
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)CCCN3)cc1C1CCN(C2COC2)CC1
InChIKey: RQMOTUMYMOJVNN-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 381.52, ALogP 3.46, HBA 6, HBD 1, PSA 55.21, QED 0.88
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCOC3)n2)cc1C(F)(F)F
InChIKey: DGDGTDFLDCETQL-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.47, ALogP 3.09, HBA 7, HBD 1, PSA 78.43, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C3CC3)c2)cc1C1CCN(C2COC2)CC1
InChIKey: HVDXSISQDPHTSE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.52, ALogP 3.56, HBA 6, HBD 1, PSA 69.2, QED 0.86
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1CCN(C2COC2)CC1
InChIKey: BZEISRTYMZIXRA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.46, ALogP 3.29, HBA 7, HBD 1, PSA 78.43, QED 0.79
Compound (SMILES): COc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)cnc1N
InChIKey: HLHCLBLKBAPXMF-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 433.5, ALogP 3.47, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2CCC2)CC1
InChIKey: FABPVBUGTWFIGW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 431.51, ALogP 5.76, HBA 4, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C2CCC2)CC1
InChIKey: GCYYFPLNLTVLQL-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.48, ALogP 4.86, HBA 5, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): COC1(c2cc(-c3cnc(N)c(C(F)(F)F)c3)nn2C(C)C)CCN(C2COC2)CC1
InChIKey: AGGQJZDOBFKPQK-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 439.48, ALogP 3.46, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2COC[C@@H]21
InChIKey: GOMMYJDIGVVXTQ-HBYGRHMLSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.36, ALogP 3.49, HBA 5, HBD 1, PSA 65.96, QED 0.92
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)n(C3CCCC3)n2)cc1Cl
InChIKey: CASJNYCSBRXIPG-LAQFHYBYSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.85, ALogP 3.66, HBA 5, HBD 1, PSA 65.96, QED 0.92
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1[C@H]1[C@@H]2COC[C@@H]21
InChIKey: KLLAUTOCKZNXRH-LAQFHYBYSA-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 326.37, ALogP 3.51, HBA 4, HBD 1, PSA 55.73, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CNC[C@@H]43)n(CC(F)(F)F)n2)cc1C(F)(F)F
InChIKey: BJQKLNSJYHMULA-WOFXILAISA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 391.32, ALogP 3.04, HBA 5, HBD 2, PSA 68.76, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(S(C)(=O)=O)C[C@@H]21
InChIKey: OIZLCUZCGQCNEP-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 429.47, ALogP 2.73, HBA 6, HBD 1, PSA 94.11, QED 0.81
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1[C@H]1[C@@H]2CN(CC(F)(F)F)C[C@@H]21
InChIKey: KWRYKENEGUJCJW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.41, ALogP 3.92, HBA 6, HBD 1, PSA 69.2, QED 0.7
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(CC(F)(F)F)C[C@@H]43)n(C3COC3)n2)cc1Cl
InChIKey: HFDDEJOYHQNTHS-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.83, ALogP 2.96, HBA 6, HBD 1, PSA 69.2, QED 0.83
Compound (SMILES): CC1(Cn2nc(-c3cnc(N)c(Cl)c3)cc2[C@H]2[C@@H]3CN(CC(F)(F)F)C[C@@H]32)COC1
InChIKey: GNNKUOCNAWONBG-LAQFHYBYSA-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 441.89, ALogP 3.42, HBA 6, HBD 1, PSA 69.2, QED 0.77
Compound (SMILES): N#Cc1cc(-c2cc([C@H]3[C@@H]4CN(CC(F)(F)F)C[C@@H]43)n(CC3CC3)n2)cnc1N
InChIKey: MCYTUMLNRZKXRF-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.42, ALogP 3.02, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c3cn[nH]c23)cc1[C@H]1[C@@H]2CN(CC(F)(F)F)C[C@@H]21
InChIKey: RBVHUABITVYHNN-VIKVFOODSA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 405.43, ALogP 3.19, HBA 6, HBD 2, PSA 88.65, QED 0.7
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: MXPXICXYTFYLPQ-LAQFHYBYSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 393.41, ALogP 3.32, HBA 5, HBD 1, PSA 77.04, QED 0.87