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Compound Detail

CHEMBL3145360

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Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3145360
Phase Preclinical
Structure Type MOL
InChI Key SKDRPZQXIVQJQZ-WOJGMQOQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.83
ALogP
6
HBA
2
HBD
105.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5O3
MW 337.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6000.0 nM 5.22 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 HCT-116 1
23306052 10.1016/j.bmc.2012.12.012 Unchecked 1

Data from ChEMBL 36 via Core Engine