lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccnc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIKey: VJUTWTGDFJIQRL-UHFFFAOYSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)[nH]c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: KVUCRPZZSWTVEJ-NRFANRHFSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 533.52, ALogP 6.68, HBA 2, HBD 3, PSA 60.16, QED 0.29
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)n(-c3ccc(C(=O)O)cn3)c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: CRQFSPXWIUARST-VWLOTQADSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 654.61, ALogP 7.23, HBA 5, HBD 3, PSA 99.49, QED 0.16
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)n(-c3ccc(C(=O)OC)cn3)c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: LGOIHCUQXWJJQO-SANMLTNESA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Displacement of [125J]-eotaxin-1 from mouse CCR3 transfected in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 668.64, ALogP 7.32, HBA 6, HBD 2, PSA 88.49, QED 0.16
Compound (SMILES): CCC(=O)N1Cc2nc(-c3ccccc3)nn2-c2cc(C)ccc21
InChIKey: XCDYDGBZFUZUKT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 318.38, ALogP 3.5, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): COC(=O)N1Cc2nc(-c3ccccc3)nn2-c2cc(C)ccc21
InChIKey: NUDHQWXWHZRVDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 320.35, ALogP 3.33, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCOC(=O)N1Cc2nc(-c3ccccc3)nn2-c2cc(C)ccc21
InChIKey: JNNCTJXFLXJKKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 334.38, ALogP 3.72, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): CCCOC(=O)N1Cc2nc(-c3ccccc3)nn2-c2cc(C)ccc21
InChIKey: AWIFKALTOQTTSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.41, ALogP 4.11, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): CCC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21
InChIKey: WQEKRARRQHTSAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.41, ALogP 3.51, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CCOC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21
InChIKey: RTLGOCSNDGKWTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.41, ALogP 3.73, HBA 6, HBD 0, PSA 69.48, QED 0.71
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: QWEBKNRGVXJIKS-JCNLHEQBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.91, ALogP 4.79, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: FBQBEGGSOHQPPV-WKILWMFISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 356.86, ALogP 4.42, HBA 5, HBD 1, PSA 51.45, QED 0.75
Compound (SMILES): Clc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
InChIKey: SWFAGSRXXWSCDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 342.83, ALogP 3.89, HBA 5, HBD 1, PSA 51.45, QED 0.78
Compound (SMILES): O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: PBFNIXSYURIUFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.9, ALogP 3.29, HBA 6, HBD 1, PSA 76.36, QED 0.74
Compound (SMILES): O=C1CCN(c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: LUIWEOHKWIYVQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 326.79, ALogP 3.22, HBA 5, HBD 0, PSA 50.5, QED 0.73
Compound (SMILES): CN(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: IUDPPAXWQBHYHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 516.61, ALogP 6.08, HBA 8, HBD 3, PSA 103.88, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(NCCN(C)C)n1
InChIKey: MZOBZDVFDCQUAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.64, ALogP 6.39, HBA 8, HBD 3, PSA 103.88, QED 0.2
Compound (SMILES): CC(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: ULRIGDWMHBUIHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 515.62, ALogP 7.56, HBA 7, HBD 3, PSA 100.64, QED 0.18
Compound (SMILES): OCCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: PPQCTKOGJAYJQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.54, ALogP 5.51, HBA 8, HBD 4, PSA 120.87, QED 0.22
Compound (SMILES): CN1CCCC(Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)C1
InChIKey: NPDBZGWDNRJYIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 542.65, ALogP 6.61, HBA 8, HBD 3, PSA 103.88, QED 0.21
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@@H]3CCCNC3)n2)c1
InChIKey: DSBYFQXQZZQAFZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 528.62, ALogP 6.27, HBA 8, HBD 4, PSA 112.67, QED 0.19
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
InChIKey: DSBYFQXQZZQAFZ-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 528.62, ALogP 6.27, HBA 8, HBD 4, PSA 112.67, QED 0.19
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1
InChIKey: ZADRUEBKBUVLOM-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.65, ALogP 6.79, HBA 8, HBD 4, PSA 126.66, QED 0.17
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1
InChIKey: ZADRUEBKBUVLOM-OYRHEFFESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 542.65, ALogP 6.79, HBA 8, HBD 4, PSA 126.66, QED 0.17
Compound (SMILES): Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: FCGYOUSOTWCHEF-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 556.67, ALogP 7.09, HBA 8, HBD 4, PSA 126.66, QED 0.16
Compound (SMILES): Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UMVDHPFXGXTJAT-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.65, ALogP 6.58, HBA 8, HBD 4, PSA 112.67, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: GISZVPBPRUQLCY-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.66, ALogP 7.36, HBA 9, HBD 3, PSA 124.01, QED 0.18
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: RCOILDNJZSSEPU-YHBQERECSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 580.71, ALogP 6.28, HBA 8, HBD 3, PSA 132.12, QED 0.2
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CC[C@H](N)CC3)n2)c2ccccc12
InChIKey: RYXTYCHSKGEFAV-YHBQERECSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 610.74, ALogP 6.28, HBA 9, HBD 3, PSA 141.35, QED 0.18
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2C#N)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: BTRREXVQOUTSPK-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.72, ALogP 6.15, HBA 9, HBD 3, PSA 155.91, QED 0.19
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: VMXTWHCDROGRNY-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 615.16, ALogP 6.93, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: MXNISZSSQGUZMA-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 615.16, ALogP 6.93, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4Cl)c4ccccc34)n2)CC1
InChIKey: WZLNUODSHWYWOC-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as phosphorylation at thr53 on ATF2 by fluorescent plate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 601.13, ALogP 6.62, HBA 8, HBD 3, PSA 132.12, QED 0.18
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)Cc4cc(F)ccc4F)cc3)ccc12
InChIKey: QNUFYOXCESWZGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 414.44, ALogP 4.03, HBA 4, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)ccc12
InChIKey: JYACJGJNMOFRNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.36, ALogP 4.44, HBA 5, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)c(C(F)(F)F)n1
InChIKey: YWPBWBZJWNDYMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.42, ALogP 3.37, HBA 6, HBD 3, PSA 118.69, QED 0.45
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccco4)cc3)ccc12
InChIKey: ICRVSTBUSGAZHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.39, ALogP 3.21, HBA 5, HBD 3, PSA 114.01, QED 0.52
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)ccc12
InChIKey: JSRVMJYYTDBAOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.35, ALogP 4.98, HBA 5, HBD 3, PSA 100.87, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)ccc12
InChIKey: UDMWFCCCDQUYMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.43, ALogP 3.61, HBA 4, HBD 3, PSA 100.87, QED 0.51
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)ccc12
InChIKey: OWFLELTUFLWGEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.88, ALogP 4.27, HBA 4, HBD 3, PSA 100.87, QED 0.48
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)ccc12
InChIKey: JEFQHIPHSOQFSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.32, ALogP 4.92, HBA 4, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ccc12
InChIKey: TYYAGXCVSKWSLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.32, ALogP 4.92, HBA 4, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): N#Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1
InChIKey: LXHSPQDCTKLVDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.89, ALogP 4.14, HBA 5, HBD 3, PSA 124.66, QED 0.45
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1
InChIKey: AKFMVXBPBWEURB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.47, ALogP 3.79, HBA 5, HBD 3, PSA 124.66, QED 0.48
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1
InChIKey: AUJGKERKPDPUIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.89, ALogP 4.14, HBA 5, HBD 3, PSA 124.66, QED 0.45
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccc4F)cc3)ccc12
InChIKey: NHVHSFIPSNSCID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.42, ALogP 4.77, HBA 4, HBD 3, PSA 100.87, QED 0.39
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccccc4F)cc3)ccc12
InChIKey: WQDHORVOGLWUOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.42, ALogP 3.75, HBA 4, HBD 3, PSA 100.87, QED 0.5
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cccc(F)c4F)cc3)ccc12
InChIKey: LJTUVOUVZLRBKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.41, ALogP 3.89, HBA 4, HBD 3, PSA 100.87, QED 0.48
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)ccc12
InChIKey: QJFGDYHLSOYTBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.41, ALogP 3.89, HBA 4, HBD 3, PSA 100.87, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)c1
InChIKey: AYGUUOFEZAVBDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.9, ALogP 4.27, HBA 5, HBD 3, PSA 110.1, QED 0.44
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Br)ccc4Cl)cc3)ccc12
InChIKey: ZVLPMRJOSCOYFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.77, ALogP 5.03, HBA 4, HBD 3, PSA 100.87, QED 0.38
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Br)ccc4F)cc3)ccc12
InChIKey: HLJKHYLJUKLYAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.32, ALogP 4.51, HBA 4, HBD 3, PSA 100.87, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4F)cc3)ccc12
InChIKey: PTVOZHCTMAQRJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.87, ALogP 4.41, HBA 4, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)ccc12
InChIKey: ADQJWMZSDXQWOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.87, ALogP 4.41, HBA 4, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)cnc12
InChIKey: APEZSRSLDCCOAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 416.47, ALogP 3.56, HBA 6, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)cnc12
InChIKey: ILVJCDROFKYCPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.33, ALogP 3.77, HBA 7, HBD 3, PSA 126.65, QED 0.44
Compound (SMILES): NNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)n[nH]c3n2)cc1
InChIKey: NHVMELQZRBPOSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.88, ALogP 2.34, HBA 8, HBD 5, PSA 164.7, QED 0.24
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)cnc12
InChIKey: WGVJUOAKNOUUNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.85, ALogP 3.06, HBA 6, HBD 3, PSA 126.65, QED 0.48
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(F)c4Cl)cc3)cnc12
InChIKey: OXRXVDTXSUMUQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: NQAKQMPWEPLRDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.88, ALogP 3.06, HBA 7, HBD 3, PSA 135.88, QED 0.44
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3)cnc12
InChIKey: ADFDYZAYSAIYHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 468.85, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4ccccc4F)cc3)cnc12
InChIKey: STCYFWLNHSJIPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 384.4, ALogP 2.54, HBA 6, HBD 3, PSA 126.65, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)cnc12
InChIKey: FXJISCGIBOZVFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.39, ALogP 2.68, HBA 6, HBD 3, PSA 126.65, QED 0.48
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)cnc12
InChIKey: KVTVEIFPLGJOJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.83, ALogP 3.33, HBA 6, HBD 3, PSA 126.65, QED 0.42
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: DSWGOVYHCBKYGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.42, ALogP 2.85, HBA 6, HBD 3, PSA 126.65, QED 0.49
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: UPNVOUINFODBLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.42, ALogP 2.55, HBA 7, HBD 3, PSA 135.88, QED 0.46
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)n[nH]c3n2)cc1
InChIKey: XAGOUGZTNGYJRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: QWVORDHXWMYPGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.44, ALogP 2.58, HBA 7, HBD 3, PSA 150.44, QED 0.47
Compound (SMILES): COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: WGDISKHJLCXFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.44, ALogP 2.28, HBA 8, HBD 3, PSA 159.67, QED 0.44
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c(F)c3)cnc12
InChIKey: VZRWIHKCPQJCQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.29, ALogP 3.85, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIKey: NFEGNNZUUDFMLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 420.28, ALogP 4.13, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl
InChIKey: XPTVVTRLVZNJAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.27, ALogP 4.27, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cccc(Cl)c1Cl
InChIKey: MBHQIISXEJXGPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.27, ALogP 4.27, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: QUBOLPJSCCUVLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12
InChIKey: SADZGULVBNJDKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12
InChIKey: MXDZOWTTWZNIAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.87, ALogP 3.65, HBA 6, HBD 2, PSA 124.42, QED 0.51
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)cnc12
InChIKey: SLFPVIVLDVLCRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.4, ALogP 3.41, HBA 5, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): COc1cccc2c1C(NCC(C)(C)c1ccccc1)=NC2=O
InChIKey: WVNWIKASGFTXTN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.38, ALogP 3.16, HBA 3, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ODHCNHMXLLLMPG-OLDVANGTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1026.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1111.32
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CNC3)cc12
InChIKey: XKMTVGPOEMSDNX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.3, ALogP -0.29, HBA 6, HBD 3, PSA 77.99, QED 0.69
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@@H](CCCCC)NC1=O
InChIKey: IAXSAHXPKHCCRC-CLAROIROSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): CCN(CC)c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: FJFGTZQHFSUNCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.86, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PIRFJRGEOQQQOU-QZHHGCDDSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 590.55, ALogP 4.26, HBA 10, HBD 4, PSA 160.05, QED 0.21
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XSLPKHQATHBXTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.39, ALogP 5.93, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIKey: LQVWBVIQGBOMPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 450.54, ALogP 2.2, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: CQNXRFKXUWYTAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.95, ALogP 2.65, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: BIEURYIWALLQOI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.39, ALogP 3.31, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1
InChIKey: KPKZCYYTVDFXPA-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 521.84, ALogP 3.42, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C1
InChIKey: TWFINIJCRDJMKR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.05, ALogP 4.32, HBA 5, HBD 2, PSA 76.12, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccsc4)cc3)CC2)C1
InChIKey: XYFCSVNWTFZYSC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.07, ALogP 4.38, HBA 6, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1
InChIKey: BBYFVGAOJBLRNL-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 509.01, ALogP 3.91, HBA 6, HBD 2, PSA 89.26, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIKey: FBTSKWSQTLDOFN-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.02, ALogP 3.26, HBA 7, HBD 2, PSA 89.01, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4Cl)C3)CC2)cc1
InChIKey: VAGATMJNQWGANU-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4cc(Cl)c(O)c(Cl)c4)C3)CC2)cc1
InChIKey: MBCGDEROXRLCKP-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.43, ALogP 3.51, HBA 6, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Br)c4)C3)CC2)cc1
InChIKey: CZGJIKKVKZOGSB-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 529.44, ALogP 2.97, HBA 6, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(F)c4)C3)CC2)cc1
InChIKey: GJXUTTITVWHVCN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.53, ALogP 2.34, HBA 6, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(C)c4)C3)CC2)cc1
InChIKey: VJYYJJZWLKJMCO-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.57, ALogP 2.51, HBA 6, HBD 2, PSA 93.19, QED 0.5