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Compound Detail

CHEMBL97289

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Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97289
Phase Preclinical
Structure Type MOL
InChI Key VEDIEJLAXGGJHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
2.05
ALogP
9
HBA
2
HBD
146.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N2O9P
MW 464.37
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.58

Activity Summary

EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 140.0 nM 6.85 Anti-HIV-1 activity tested in human lymphocytic CEM cells 15139762

Literature References

PubMed DOI Target Context # Activities
15139762 10.1021/jm031032a Acetylcholinesterase 1
15139762 10.1021/jm031032a Cholinesterase 1
15139762 10.1021/jm031032a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine