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Compound Detail

CHEMBL2311877

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COc1ccc(O)c(/C=N/NC(=O)c2sc3ccccc3c2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311877
Phase Preclinical
Structure Type MOL
InChI Key ZVEAJCIFHXSQLC-GIJQJNRQSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.09
ALogP
6
HBA
3
HBD
91.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O4S
MW 342.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.31

Activity Summary

EC50 1 meas. best 5.1
IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 8000.0 nM 5.1 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... 23306052

Literature References

PubMed DOI Target Context # Activities
23306052 10.1016/j.bmc.2012.12.012 Human immunodeficiency virus type 1 integrase 2
23306052 10.1016/j.bmc.2012.12.012 Unchecked 1
23306052 10.1016/j.bmc.2012.12.012 HCT-116 1

Data from ChEMBL 36 via Core Engine