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Compound Detail

CHEMBL497489

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CCn1cc(C(=O)O)c(=O)c2c1C(=O)C=C(Nc1cccc(Cl)c1F)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497489
Phase Preclinical
Structure Type MOL
InChI Key QYJRHUJTNLSDPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.8
MW (Da)
2.73
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.83
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 C18H12ClFN2O5
MW 390.75
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 9700.0 nM 5.01 Inhibition of HIV1 integrase by overall integration assay 18665580

Literature References

PubMed DOI Target Context # Activities
18665580 10.1021/jm8003784 Human immunodeficiency virus type 1 integrase 3
18665580 10.1021/jm8003784 Human immunodeficiency virus 1 1
18665580 10.1021/jm8003784 MT4 1

Data from ChEMBL 36 via Core Engine