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Compound Detail

CHEMBL224482

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CC(=O)NC1=CC(=O)c2ccc(C)nc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224482
Phase Preclinical
Structure Type MOL
InChI Key UZRKHXBGSOMEOH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

230.2
MW (Da)
0.79
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N2O3
MW 230.22
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.79 5.79 1610.0 1
Unchecked
CHEMBL612545
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1610.0 nM 5.79 Antiproliferative activity against mouse P388 cells by MTT assay 17904844
Unchecked IC50 = 77000.0 nM 4.11 Inhibition of Human immunodeficiency virus integrase 21316973

Literature References

PubMed DOI Target Context # Activities
17035024 10.1016/j.bmc.2006.09.039 ADMET 5
17035024 10.1016/j.bmc.2006.09.039 Mus musculus 1
17904844 10.1016/j.bmcl.2007.09.040 P388 1
17904844 10.1016/j.bmcl.2007.09.040 SK-N-MC 1
17904844 10.1016/j.bmcl.2007.09.040 No relevant target 1
21316973 10.1016/j.bmc.2011.01.045 Unchecked 1

Data from ChEMBL 36 via Core Engine