lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MZVYVYXQVKSACU-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 592.05, ALogP 6.82, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GLSOBAXGEXVXAA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 570.09, ALogP 6.58, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C
InChIKey: YJDWLSMDQCVYOQ-JLHYYAGUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.17, ALogP 8.09, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YJFISNXQNZZQFP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.66, ALogP 6.31, HBA 7, HBD 2, PSA 95.21, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCOC
InChIKey: LPYSKYXLEUHMAA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 600.12, ALogP 6.55, HBA 8, HBD 2, PSA 108.74, QED 0.16
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCO
InChIKey: XQMZYPWMBLSXOO-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.09, ALogP 5.9, HBA 8, HBD 3, PSA 119.74, QED 0.17
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XGESIFJYTSFXBI-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.06, ALogP 6.18, HBA 7, HBD 3, PSA 102.31, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: TZPIFYXBGQBABB-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OCOAWZRMFFUFOR-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.98, ALogP 4.75, HBA 8, HBD 2, PSA 108.1, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncc(-c5ccccc5)s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BXBBCTASDUZGMZ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 627.2, ALogP 7.84, HBA 9, HBD 2, PSA 103.17, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YAWRCBHLRDCILP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 641.22, ALogP 8.23, HBA 9, HBD 2, PSA 103.17, QED 0.14
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: GMUFWWACMCRWGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 556.07, ALogP 6.54, HBA 7, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VZMNZEALGODQPC-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 507.59, ALogP 5.49, HBA 7, HBD 2, PSA 99.51, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: QDGDKZPMYPEBOC-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.1, ALogP 6.31, HBA 8, HBD 2, PSA 108.74, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCSCC1
InChIKey: DVUATEKKQZRNJW-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 614.17, ALogP 7.02, HBA 8, HBD 2, PSA 99.51, QED 0.17
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JUXPIUCKZXFRKA-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.06, ALogP 5.51, HBA 9, HBD 2, PSA 116.06, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DXPKZKIRPDLRJZ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 581.08, ALogP 6.41, HBA 8, HBD 2, PSA 123.3, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NYRHVFBFQMTSLO-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QWQZKRUEXGQYOZ-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WOAVUZPOSJDYLY-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.62, ALogP 5.31, HBA 8, HBD 2, PSA 108.1, QED 0.25
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC(C)O)CC(C)O
InChIKey: BCVLPPYKGAHAMX-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 644.17, ALogP 6.04, HBA 9, HBD 4, PSA 139.97, QED 0.11
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccncc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HLVUTYRQJVXXMA-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.03, ALogP 6.15, HBA 8, HBD 2, PSA 112.4, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CJOFPUIXYQYKPH-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 609.16, ALogP 7.28, HBA 8, HBD 2, PSA 103.17, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: QTSPHMCLDPRBJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.64, ALogP 3.43, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: WNHRUAZGRQBOOI-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 505.52, ALogP 4, HBA 7, HBD 1, PSA 74.49, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): CC(=O)OCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: ZJCXKUHRQUYJFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.36, ALogP 1.35, HBA 8, HBD 2, PSA 110.28, QED 0.8
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: CGTWUJXBYYVQQS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 348.38, ALogP 3.24, HBA 6, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl
InChIKey: XQCAPMQFOQTBDQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
InChIKey: WDMMWNUGDTVAIZ-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.06, ALogP 7.43, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: OEKYQWSUPLNKJE-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.53, ALogP 4.42, HBA 6, HBD 1, PSA 65.26, QED 0.38
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VAEBOYGSUMEZLQ-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 551.1, ALogP 6.18, HBA 9, HBD 2, PSA 103.17, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YBXSDKSXXVAXIS-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 586.09, ALogP 6.55, HBA 8, HBD 2, PSA 108.74, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: KTFFJRYMJYJAJY-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 662.19, ALogP 8.12, HBA 8, HBD 2, PSA 108.74, QED 0.11
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DVSGFQOBLRVWCK-NTEUORMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 521.62, ALogP 5.88, HBA 7, HBD 2, PSA 99.51, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/Cc1c[nH]cn1
InChIKey: QIHBCJUYVFGGLJ-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 579.06, ALogP 6.94, HBA 7, HBD 3, PSA 124.95, QED 0.14
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cccc2cccnc12
InChIKey: VJBGCGWDTBHXQK-DTQAZKPQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 626.12, ALogP 8.68, HBA 7, HBD 2, PSA 109.16, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: URLZPDCQQKRKNR-VZOQVYJPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.09, ALogP 7.1, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FSEVJYLGSSELNC-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.48, ALogP 4.15, HBA 5, HBD 1, PSA 70.02, QED 0.47
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Cn4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QDRWCBFRDFJYSO-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.03, ALogP 5.2, HBA 8, HBD 2, PSA 108.1, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JSFBWAVHVHBINF-BKUMGXLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 582.1, ALogP 7.02, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(N(C)Cc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BMTLFVUIPBHECG-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.11, ALogP 6.59, HBA 7, HBD 2, PSA 93.52, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccccc1N(C)C
InChIKey: QAKHEFALDLMWRF-SAPNQHFASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 618.14, ALogP 8.2, HBA 7, HBD 2, PSA 99.51, QED 0.14
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIKey: SPHKXPKCNHWKFN-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: URLZPDCQQKRKNR-ZRFOIIEFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 570.09, ALogP 7.1, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
InChIKey: ISHUGZAGPIAKKD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 364.84, ALogP 3.76, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FFDBDHNMNCPWCW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 491.49, ALogP 3.74, HBA 7, HBD 1, PSA 88.48, QED 0.44
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](c3ccccc3)N(C)C)c2=O)c1F
InChIKey: NAKAWVWXVKWSQY-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.56, ALogP 4.76, HBA 6, HBD 0, PSA 56.47, QED 0.33
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: NUNVFFCNHYEXAC-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.54, ALogP 4.28, HBA 6, HBD 1, PSA 65.26, QED 0.4
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3
InChIKey: VCUWZUBFYRWFSA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.47, ALogP 2.87, HBA 5, HBD 2, PSA 111.62, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIKey: XQDXAKPWDOATIZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.4, ALogP 5.58, HBA 1, HBD 2, PSA 53.09, QED 0.66
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KSMPQSVSWDXWJN-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.52, ALogP 3.78, HBA 7, HBD 1, PSA 88.48, QED 0.43
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2cc1OC
InChIKey: FEMXGYPLUJMECJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIKey: APYFPTCHPWHPPR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.54, ALogP 5.15, HBA 4, HBD 1, PSA 71.77, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CCN3CCOCC3)c2c1
InChIKey: PIQDYVXRDTXYLX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration for inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus; n=1
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 432.56, ALogP 5.39, HBA 4, HBD 1, PSA 54.7, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)c2cc1OC
InChIKey: HRTYWRWOZZLPDH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): O=c1cc(CN2CCC(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: QKHWOVCJIMCXNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): O=C(O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: ZZGKLPKDNIJXQP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 270.3, ALogP 1.94, HBA 6, HBD 3, PSA 104.21, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: MJJXPCMDOLZDMW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: DKJJVAGXPKPDRL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.61, ALogP 2.07, HBA 3, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1
InChIKey: FOFCGHAJCKNMQO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.39, ALogP 2.59, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: LTCASCAKDDGTLO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: NXKAXFXPOZEBIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1CC1CCCCC1
InChIKey: FUWNLMDBLUUNEH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.48, ALogP 3.81, HBA 5, HBD 2, PSA 111.62, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2cc1OC
InChIKey: PLKJJHPCIPKTMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: VNEYLOUNWHERRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.63, ALogP 6.72, HBA 4, HBD 1, PSA 71.77, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DRBIGHXBYOJZLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 415.45, ALogP 5.69, HBA 5, HBD 2, PSA 81.71, QED 0.42
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: JRFGDLNYJGJONH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.51, ALogP 5.14, HBA 3, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): C=CC(C)C(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: NTZQHHLLIHUMMD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.39, ALogP 2.61, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: UQLOTEZFDHTNMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: OMZPZOSWJGZBRV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): O=C(CN1CCOCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: VVQYYZHCOONCMY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.43, ALogP 1.12, HBA 8, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3
InChIKey: GPJLXZYUPFLUAV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.44, ALogP 2.62, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3)c2cc1OC
InChIKey: SFUSDJRVEVLCSW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCOCC2)cc1
InChIKey: WKFFGELPYSAKDR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.57, ALogP 5.22, HBA 4, HBD 1, PSA 71.77, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1
InChIKey: JGRUAZVMJJCPHI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1
InChIKey: ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.55, ALogP 4.91, HBA 4, HBD 1, PSA 71.77, QED 0.6
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: BACAWCUYNMFGNN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Sc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: JMXMUMZQKWJUAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.54, ALogP 6.06, HBA 6, HBD 2, PSA 81.71, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1OC
InChIKey: NHMWKPIXGXPWGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: PXKIHESMECOGFM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.47, ALogP 3.01, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): O=C(CNCc1ccc(Oc2ccccc2)cc1)Nc1ccc2ncn(CCN3CCCC3)c2c1
InChIKey: JLTVENUSZABYCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 469.59, ALogP 4.65, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: BXRJAOCPBHLBND-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.42, ALogP 3.11, HBA 7, HBD 2, PSA 93.21, QED 0.73
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: AOWBYHGZFBMURE-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.05, ALogP 7.18, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F
InChIKey: JZCXQHIICPFYHI-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: LDTVINCRWQNISR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.49, ALogP 5.65, HBA 6, HBD 3, PSA 93.74, QED 0.34
Compound (SMILES): Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: BTHWMJUPMGCKFS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.43, ALogP 5.59, HBA 2, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2c1cnn2CCN1CCCC1
InChIKey: DVKIQRGRNUKGPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccc3)c2c1
InChIKey: HPUSEFKSQFHCPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.53, ALogP 7.1, HBA 2, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: QNGPPKUKJPRKAA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.48, ALogP 5.7, HBA 6, HBD 2, PSA 90.94, QED 0.38
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: WDEUHKMVDWEXMO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.38, ALogP 3.24, HBA 6, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: BVSYMJUCSKOBAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 433.44, ALogP 5.83, HBA 5, HBD 2, PSA 81.71, QED 0.4
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cn(CCN3CCCC3)nc2c1
InChIKey: MRXDMWFDJNNKTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIKey: ITHMQOQUXFOUON-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 459.57, ALogP 6.29, HBA 4, HBD 1, PSA 76.37, QED 0.38
Compound (SMILES): CCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: FZCZELMDXYJUSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 282.35, ALogP 2.2, HBA 6, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4C)cc3)c2cc1OC
InChIKey: OMPVQOOIKZDYGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: GKBQYTHQJDXOBC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.96, ALogP 5.8, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): C=CCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: GQSVDWBRZIRCKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.36, ALogP 2.37, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1
InChIKey: WEMPWOUADCEQSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: XFWYGPJGSADHTQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.49, ALogP 3.26, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(C2c3c(O)nc(S)nc3Oc3nc(S)nc(O)c32)cc1
InChIKey: UYLYXNZSRMQYRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.4, ALogP 2.45, HBA 11, HBD 4, PSA 144.39, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(S)=N/c4ccc(F)cc4)cc3)c2cc1OC
InChIKey: CHXXFDZXNXYYOB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.51, ALogP 6.21, HBA 5, HBD 2, PSA 64.97, QED 0.21
Compound (SMILES): CS(=O)(=O)NC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: KSWXNZWMEVSGQP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.55, ALogP 4.13, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)c2cc1OC
InChIKey: CJPNTWIJDMEPOG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: RKXYYOWQKKXNBB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration for inhibitory activity against NS5B polymerase of Hepatitis C virus; n=1
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.96, ALogP 5.8, HBA 3, HBD 1, PSA 62.54, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4[N+](=O)[O-])cc3)c2cc1OC
InChIKey: YTJWRGUFMQLAPJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.45, ALogP 5.6, HBA 7, HBD 2, PSA 124.85, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIKey: SXCZQGQKPFLBQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration to inhibit the activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.54, ALogP 5.45, HBA 3, HBD 1, PSA 62.54, QED 0.6
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1cccc2nn(CCN3CCCC3)cc12
InChIKey: OBSULNHFZLLOIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.57, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCCC1
InChIKey: VIJUUUIHPRKJOM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.42, ALogP 2.98, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1NC(=O)C1CC1
InChIKey: FGNBYODXHOOPPW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.36, ALogP 2.2, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(NC#N)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: NCUVIXBQXJETKF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.48, ALogP 5.06, HBA 8, HBD 3, PSA 100.46, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)c2cc1OC
InChIKey: ARFSBNIXMVQEPO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.48, ALogP 6, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: JCCZIDHWCRTLMF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration for inhibitory activity of RNA dependent RNA polymerase nonstructural protein 5B in hepatitis C virus; n=1
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.5, ALogP 5.28, HBA 3, HBD 1, PSA 62.54, QED 0.61