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Compound Detail

CHEMBL199592

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O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199592
Phase Preclinical
Structure Type MOL
InChI Key CKBWTRSIUARPEC-OVCLIPMQSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

257.2
MW (Da)
1.26
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3O3
MW 257.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.08

Activity Summary

EC50 1 meas. best 5.4
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 4000.0 nM 5.4 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
Unchecked IC50 = 4000.0 nM 5.4 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
16263280 10.1016/j.bmcl.2005.09.058 Plasmodium falciparum 1
23306052 10.1016/j.bmc.2012.12.012 HCT-116 1
23306052 10.1016/j.bmc.2012.12.012 Unchecked 1
28302506 10.1016/j.bmc.2017.02.044 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine