lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: NSMABJUGSNPHMN-BHYWQNONSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.75, ALogP 6.11, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIKey: PZVLDHUUSWUATQ-HHHXNRCGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.97, ALogP 6.41, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)CC(=O)NO
InChIKey: JRSWWKMJUIACDX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.4, ALogP 1.62, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)Cc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: IFEVGTALMPLYKA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.99, ALogP 4.4, HBA 5, HBD 1, PSA 81.22, QED 0.41
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)S(=O)(=O)CC(=O)NO
InChIKey: GZIZNKPMCZYCDA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 348.42, ALogP 1.66, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CN(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)CC(=O)NO
InChIKey: KNVSINWKESKLHE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 362.45, ALogP 2.05, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(CS(=O)(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1)NO
InChIKey: OAQPUVCDKMAGGE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.46, ALogP 2.37, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1)NO
InChIKey: GYHDAVSEPKRYGB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.45, ALogP 2.28, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(CS(=O)(=O)N1CC(c2ccc(-c3ccccc3)cc2)C1)NO
InChIKey: IEIPDFGOQQPNGP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 346.41, ALogP 1.59, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): O=C(CS(=O)(=O)N1CC(Oc2ccc(-c3ccccc3)cc2)C1)NO
InChIKey: RNRPMRLNLCZHAR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.41, ALogP 1.25, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(CS(=O)(=O)N1CCC(c2ccc(Oc3ccccc3)cc2)CC1)NO
InChIKey: WKVUGFBWMFZOMW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.46, ALogP 2.49, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(F)c2)CC1)NO
InChIKey: QJRFEWMMQFRQAY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 2.42, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(Cl)c2)CC1)NO
InChIKey: CAEWBIZXRBQXKA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.89, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1
InChIKey: OWAPDZZCMRGQHC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.47, ALogP 2.59, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CCc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1
InChIKey: XRBRLEUPIULYDY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.5, ALogP 2.84, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1)NO
InChIKey: URSVZCYOMZVHJE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.44, ALogP 3.3, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: DRNABTKZDYWZBW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.5, ALogP 2.89, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: AFLLOSXTZXYSAK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.5, ALogP 2.59, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: LMSQNDZFBZDFQV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.53, ALogP 3.15, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: JYHCJUBSWRQINP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.53, ALogP 2.99, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COCc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)NO)CC3)cc2C)c1
InChIKey: SKUFTRBSRXIMDB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.53, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1cccc(OC(F)(F)F)c1
InChIKey: GIXYBRZLOBPOLX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 470.47, ALogP 3.48, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: DMYSRZBLJSUUJP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.6, ALogP 3.85, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: JRIUEEGXFJPYTG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.62, ALogP 3.48, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)c1
InChIKey: XMVZJCLXRBLZHB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.6, ALogP 2.83, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)n1
InChIKey: YVBOXQAMDNUBQA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.58, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN)c1
InChIKey: MIINGMFBCOVDAE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.61, ALogP 2.79, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): CNCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1
InChIKey: SBUWCTGSDDXCCA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.64, ALogP 3.05, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN(C)C)c1
InChIKey: ULYBHGVRJILHNJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.67, ALogP 3.4, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): O=C1NCCc2[nH]c(-c3cccnc3)cc21
InChIKey: LHRRVLYZDXFERR-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIKey: AMSNINGPDSUBHZ-BZQDAOPOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 564.77, ALogP 6.56, HBA 5, HBD 3, PSA 75.62, QED 0.29
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3F)cc21
InChIKey: NZMXPMCCIUZYTE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 231.23, ALogP 1.5, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
InChIKey: CANRNZBVKKQKEQ-DIFNJBIASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 564.77, ALogP 6.56, HBA 5, HBD 3, PSA 75.62, QED 0.29
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: FMVMPEYKBFJPAD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 229.24, ALogP 0.34, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): CCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC)c12
InChIKey: ZOZMQOQRAXCUJA-OGIDAHSQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 620.88, ALogP 7.75, HBA 6, HBD 1, PSA 53.76, QED 0.3
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc4[nH]ccc34)cc21
InChIKey: AFWVTAGILHVGGN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 252.28, ALogP 1.84, HBA 2, HBD 3, PSA 73.57, QED 0.62
Compound (SMILES): O=C1NCCc2[nH]c(-c3ncnc4[nH]cnc34)cc21
InChIKey: UMDODIFHVOJXLT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 254.25, ALogP 0.63, HBA 4, HBD 3, PSA 99.35, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccccc3)cc21
InChIKey: XYWBECNOAGWDMX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 212.25, ALogP 1.97, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]ccc21
InChIKey: WOELPIAAQNOJDS-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 136.15, ALogP 0.3, HBA 1, HBD 2, PSA 44.89, QED 0.53
Compound (SMILES): Nc1cc(-c2cc3c([nH]2)CCNC3=O)ccn1
InChIKey: HWAQPAHAJLWQCW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 228.25, ALogP 0.94, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): Nc1ncc(Br)c(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: JQWZRWGXKYXYLS-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.14, ALogP 1.1, HBA 4, HBD 3, PSA 96.69, QED 0.73
Compound (SMILES): CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Cl)c(Cl)cc32)/Nc2ccccc2/1
InChIKey: DMFMPEWLXMKYKK-TXNUIROASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.21, ALogP 4.05, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnccc43)c21
InChIKey: QWQJKPPUDAAQOJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 237.26, ALogP 2, HBA 2, HBD 2, PSA 57.78, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: TYNCGTPANDPODX-WAVHTBQISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23
InChIKey: LTHULOBARTYAMF-ASQXKTFQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 564.77, ALogP 6.26, HBA 5, HBD 2, PSA 72.46, QED 0.34
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@H]45)C6)nccc23)s1
InChIKey: IMHUMQBLODOEBB-PFZFYGFTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 799.03, ALogP 6.75, HBA 11, HBD 3, PSA 157.82, QED 0.15
Compound (SMILES): O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Cl)cc7)cccc56)C1CC4)[C@H]23
InChIKey: MSUMHGMGRZWLMN-WXPZYUJUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 755.38, ALogP 7.68, HBA 8, HBD 2, PSA 115.83, QED 0.16
Compound (SMILES): O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Br)cc7)cccc56)C1CC4)[C@H]23
InChIKey: WYQZODVBTOVVOF-WXPZYUJUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 799.83, ALogP 7.79, HBA 8, HBD 2, PSA 115.83, QED 0.16
Compound (SMILES): Nc1nccc(-c2c[nH]c3c2C(=O)NCC3)n1
InChIKey: FXIGVWLQKAWHES-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 229.24, ALogP 0.34, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1c(-c2ccncc2)[nH]c2c1C(=O)NCC2
InChIKey: BLZYBJCDAZKHMX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 227.27, ALogP 1.67, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): C1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3
InChIKey: XJPQQKQCGFEXKO-SGYLFFKUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 530.76, ALogP 7.66, HBA 3, HBD 1, PSA 35.16, QED 0.33
Compound (SMILES): CC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12
InChIKey: XANHIHHFYZZCBY-CVNPAURDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 588.8, ALogP 7.59, HBA 5, HBD 1, PSA 61.46, QED 0.19
Compound (SMILES): Cn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: KYIYLJLPAAZRRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 227.27, ALogP 1.37, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C1NCCn2nc(-c3ccncc3)cc21
InChIKey: WLPCGGLGZLZZLW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 214.23, ALogP 0.69, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C1NCCc2oc(-c3ccncc3)cc21
InChIKey: KWWOJRSKUDOFSA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1
InChIKey: VAMZZBTXBZOVSP-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.21, ALogP 0.38, HBA 6, HBD 3, PSA 121.66, QED 0.54
Compound (SMILES): O=C1NCc2[nH]c(-c3ccncc3)cc21
InChIKey: VNHCUITWGVMRGF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 199.21, ALogP 1.32, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C1NCCCc2[nH]c(-c3ccncc3)cc21
InChIKey: HNRVTFRFDNDIEV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 227.27, ALogP 1.75, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=CN1CCc2[nH]c(-c3ccncc3)cc2C1=O
InChIKey: YZDLWDRGVXPOTM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 241.25, ALogP 1.23, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): CCn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: RVODROMIHSQWCT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 241.29, ALogP 1.86, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2CCO
InChIKey: LWFINZKGSCYRMI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.29, ALogP 0.83, HBA 4, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2CC(F)(F)F
InChIKey: SAKAEWAAOFPWBD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.26, ALogP 2.4, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: VTAVRVCPEAWQKL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 243.27, ALogP 0.35, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: YUZZQQUJSVHICK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.3, ALogP 0.83, HBA 5, HBD 2, PSA 85.83, QED 0.83
Compound (SMILES): Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1
InChIKey: FLXBGGNDSKKNSQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 273.3, ALogP -0.19, HBA 6, HBD 3, PSA 106.06, QED 0.72
Compound (SMILES): Nc1nccc(-c2cc3c(n2CC(F)(F)F)CCNC3=O)n1
InChIKey: FZQGWLBZCBLLGD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.27, ALogP 1.38, HBA 5, HBD 2, PSA 85.83, QED 0.88
Compound (SMILES): CCCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: DUMFZPABXQMXDF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 271.32, ALogP 1.22, HBA 5, HBD 2, PSA 85.83, QED 0.88
Compound (SMILES): CC(C)n1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: CNLLORRUAVZUDO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 271.32, ALogP 1.39, HBA 5, HBD 2, PSA 85.83, QED 0.86
Compound (SMILES): Nc1nccc(-c2cc3c(n2C2CCC2)CCNC3=O)n1
InChIKey: FZIYQGKXJVAXEJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.34, ALogP 1.54, HBA 5, HBD 2, PSA 85.83, QED 0.88
Compound (SMILES): CCCCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: WVSCBSTWYVXQCH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.35, ALogP 1.61, HBA 5, HBD 2, PSA 85.83, QED 0.89
Compound (SMILES): CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIKey: WVICCKVXWUMEBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as substrate and [gamma32]ATP after 30 min by scinitllation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.39, ALogP 3.14, HBA 10, HBD 3, PSA 155.44, QED 0.22
Compound (SMILES): CC(C)Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O
InChIKey: YUCNNNHQRCUECN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.35, ALogP 1.47, HBA 5, HBD 2, PSA 85.83, QED 0.89
Compound (SMILES): Nc1nccc(-c2cc3c(n2CC2CC2)CCNC3=O)n1
InChIKey: XDUNEAMYSSDEJY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.34, ALogP 1.22, HBA 5, HBD 2, PSA 85.83, QED 0.89
Compound (SMILES): Nc1nccc(-c2cc3c(n2CCF)CCNC3=O)n1
InChIKey: AOWKJWLAHRQUIW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.29, ALogP 0.78, HBA 5, HBD 2, PSA 85.83, QED 0.87
Compound (SMILES): Nc1nccc(-c2cc3c(n2CCCC(F)(F)F)CCNC3=O)n1
InChIKey: DLLYITUMWNUXLX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.32, ALogP 2.16, HBA 5, HBD 2, PSA 85.83, QED 0.89
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: QLVWNXZOIMTINC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.37, ALogP 5.42, HBA 6, HBD 5, PSA 93.06, QED 0.26
Compound (SMILES): Nc1nccc(-c2cc3c(n2C2CCCCC2)CCNC3=O)n1
InChIKey: BCUXQTFYEXTTMT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.39, ALogP 2.32, HBA 5, HBD 2, PSA 85.83, QED 0.89
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: YFQDMCVTQPZMAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.37, ALogP 4.39, HBA 7, HBD 6, PSA 113.29, QED 0.23
Compound (SMILES): N=C(NCCO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: QDBNQMWHKSZGRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.35, ALogP 4.01, HBA 7, HBD 6, PSA 113.29, QED 0.24
Compound (SMILES): Nc1nccc(-c2cc3c(n2-c2ccccc2)CCNC3=O)n1
InChIKey: UDXMXAGSJLKOGP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 305.34, ALogP 1.8, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: ZEJNJBHRJYTVKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.47, ALogP 6.59, HBA 6, HBD 5, PSA 93.06, QED 0.19
Compound (SMILES): Nc1nccc(-c2cc3c(n2Cc2ccccc2)CCNC3=O)n1
InChIKey: CTTKPAKQUBTEOG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.37, ALogP 1.86, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CN1CCC(n2c(-c3ccnc(N)n3)cc3c2CCNC3=O)CC1
InChIKey: LXMODSYKNNXEKG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.4, ALogP 1.08, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): CCCNc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: DIDPHYKBWXCRNK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.32, ALogP 1.58, HBA 4, HBD 3, PSA 82.7, QED 0.79
Compound (SMILES): N=C(NCCCCO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: NSBBUQDTZMHQCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.4, ALogP 4.79, HBA 7, HBD 6, PSA 113.29, QED 0.15
Compound (SMILES): N=C(NCC(O)CO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: LULDADUEANKQLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.37, ALogP 3.37, HBA 8, HBD 7, PSA 133.52, QED 0.2
Compound (SMILES): N=C(NCc1cccc2ccccc12)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: RHJFYXJUIOEGTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 544.48, ALogP 7.37, HBA 6, HBD 5, PSA 93.06, QED 0.11
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(Cc2ccccc2)cc1
InChIKey: SWCLMQRIGFXXNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.49, ALogP 4.51, HBA 5, HBD 4, PSA 81.03, QED 0.38
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(/N=N/c2ccccc2)cc1
InChIKey: UHUJSFXTYMBZIA-WCWDXBQESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.48, ALogP 5.33, HBA 7, HBD 4, PSA 105.75, QED 0.26
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: OWDPKTXHDSZYEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.46, ALogP 4.71, HBA 6, HBD 4, PSA 90.26, QED 0.37
Compound (SMILES): CC(C)CNc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: CZHPLAXUABYICD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.35, ALogP 1.83, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: RPZLTRWRXUWQGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 416.53, ALogP 3.75, HBA 7, HBD 4, PSA 115.17, QED 0.36
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Nc4ccccc4)n3)cc21
InChIKey: YOJCMEFJFBXYOX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.34, ALogP 2.5, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(Cc2ccccc2)cc1
InChIKey: SJQONIVHAMJHET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 420.58, ALogP 5.68, HBA 5, HBD 4, PSA 81.03, QED 0.29
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(/N=N/c2ccccc2)cc1
InChIKey: MMLDRXNJUSNBSE-BYYHNAKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.57, ALogP 6.5, HBA 7, HBD 4, PSA 105.75, QED 0.19
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(Sc2ccccc2)cc1
InChIKey: OHSVJQVFOCLYJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.62, ALogP 6.24, HBA 6, HBD 4, PSA 81.03, QED 0.26
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: JGBDMCOBBWPSBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.57, ALogP 5.32, HBA 6, HBD 4, PSA 98.1, QED 0.23
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(NCc4ccccc4)n3)cc21
InChIKey: HTWUSXSGVAIWJP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.37, ALogP 2.37, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(C2CCCCC2)cc1
InChIKey: SCGNXUQEDXMPGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 358.51, ALogP 4.96, HBA 5, HBD 4, PSA 81.03, QED 0.45
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(-n2cccn2)cc1
InChIKey: SMFUSJQWGKJYLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.52, ALogP 4.27, HBA 7, HBD 4, PSA 98.85, QED 0.37
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(NCC4CCCCC4)n3)cc21
InChIKey: SOIOQTUYUOPADH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.42, ALogP 2.75, HBA 4, HBD 3, PSA 82.7, QED 0.81
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(-n2cccn2)cc1
InChIKey: CRCNLDNCVSQFLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.43, ALogP 2.07, HBA 8, HBD 5, PSA 119.08, QED 0.34
Compound (SMILES): CC(=O)Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: IYIBUTZZEKKWBT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 271.28, ALogP 0.72, HBA 4, HBD 3, PSA 99.77, QED 0.75
Compound (SMILES): CCC[C@H]1CC[C@H](c2ccc(Nc3snc(O)c3C(=N)NCC(O)CO)cc2)CC1
InChIKey: WUOGRGRIGKKWNI-OSPTYYIOSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 432.59, ALogP 3.93, HBA 7, HBD 6, PSA 121.49, QED 0.26
Compound (SMILES): CC(C)C(=O)Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
InChIKey: LAFWANUVLCKSMT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 299.33, ALogP 1.35, HBA 4, HBD 3, PSA 99.77, QED 0.8
Compound (SMILES): O=C(Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1)c1ccccc1
InChIKey: QHNVTSOIFWJGDP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.35, ALogP 2.01, HBA 4, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CC(C)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: LAJUJYZJMGSWMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.48, ALogP 4.66, HBA 6, HBD 5, PSA 93.06, QED 0.32
Compound (SMILES): CC(CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: WHWRHSZXRYNDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.48, ALogP 3.63, HBA 7, HBD 6, PSA 113.29, QED 0.27
Compound (SMILES): N=C(NCCO)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: PVPGEAGEDJUYJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.24, HBA 7, HBD 6, PSA 113.29, QED 0.28
Compound (SMILES): N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: SERDHGHSXPENLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.57, ALogP 5.83, HBA 6, HBD 5, PSA 93.06, QED 0.24
Compound (SMILES): N=C(NCCCCO)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: UIRNLZLCCMVCOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.5, ALogP 4.02, HBA 7, HBD 6, PSA 113.29, QED 0.18
Compound (SMILES): N=C(NCC(O)CO)c1c(O)nsc1Nc1ccc(Nc2ccccc2)cc1
InChIKey: UTVKTGBQMLSAEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 kinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.48, ALogP 2.6, HBA 8, HBD 7, PSA 133.52, QED 0.23
Compound (SMILES): COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QJVXKWHHAMZTBY-GCPOEHJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.37, ALogP -1.11, HBA 9, HBD 5, PSA 138.07, QED 0.4
Compound (SMILES): Nc1nc(N)c2c(OCc3cccc(Cl)c3)cccc2n1
InChIKey: XPEAWFARHPCLQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(OCc3ccccc3F)cccc2n1
InChIKey: SFJOSBAEWKPKPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(OCc3cc(F)cc(F)c3)cccc2n1
InChIKey: MDOZVUCGLAHVQR-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 302.28, ALogP 2.65, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Clc1cccc(Cl)c1CON=C1CCN(CCCc2ccccc2)CC1
InChIKey: ZZLQXIOXUISDRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.34, ALogP 5.59, HBA 3, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/C1CCN(CCCc2ccccc2)CC1
InChIKey: TYMLNUUWQYYETK-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 19130 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.37, ALogP 5.84, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): CC(Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1
InChIKey: IDHINEMSCUFEIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.78, ALogP 3.59, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C[C@H](Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1
InChIKey: IDHINEMSCUFEIP-VIFPVBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.78, ALogP 3.59, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
InChIKey: KIRSNYVHLHEFJS-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(COc3ccccc3Cl)cccc2n1
InChIKey: AXXIIGNDWKDCRN-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 300.75, ALogP 3.03, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(COc3ccccc3F)cccc2n1
InChIKey: HTKCHSHRTXOEIP-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1
InChIKey: UDMADSHXMKHDNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 302.28, ALogP 2.65, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1
InChIKey: GYKIQIOWVKCVBP-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cell lysate assessed as increase in SMN2 expression after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 381.45, ALogP 3.22, HBA 6, HBD 2, PSA 90.29, QED 0.71
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4)CC3)cccc2n1
InChIKey: ZBMSYPMFLZBHDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.91, ALogP 3.74, HBA 6, HBD 2, PSA 90.29, QED 0.68
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4Cl)CC3)cccc2n1
InChIKey: UXJCQJWUXIVCMQ-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 397.91, ALogP 3.74, HBA 6, HBD 2, PSA 90.29, QED 0.68
Compound (SMILES): O=C(O)c1cc2oc3c(Oc4ccc(-c5ccc(O)c(O)c5)cc4O)cc(O)cc3c2cc1O
InChIKey: VRTKLDOVWDISRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 460.39, ALogP 5.27, HBA 8, HBD 6, PSA 160.82, QED 0.2
Compound (SMILES): O=C(O)c1cc2oc3c(Oc4ccc(-c5ccc(OS(=O)(=O)O)c(O)c5)cc4O)cc(O)cc3c2cc1O
InChIKey: FRUOIAVWHGWBQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 540.46, ALogP 4.75, HBA 10, HBD 6, PSA 204.19, QED 0.16
Compound (SMILES): NC(Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccc(F)cc1F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: IZDCHFNVONXTLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 6.89, HBA 3, HBD 2, PSA 69.64, QED 0.26
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: XCPFEDYAOSPIJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.66, ALogP 6.61, HBA 3, HBD 2, PSA 69.64, QED 0.29
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: RACUFYYGLMONGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.65, ALogP 6.75, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): CCCCCCCN(C(=O)Nc1ccccc1C)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIKey: QMKQWAHBESJUQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction
Measurement: EC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 482.69, ALogP 6.92, HBA 3, HBD 2, PSA 69.64, QED 0.27