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Compound Detail

CHEMBL95695

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Cc1cn(C2C=CC(COP3(=O)OCc4cc5ccccc5cc4O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95695
Phase Preclinical
Structure Type MOL
InChI Key QSRSOGPDZUJZCE-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
3.19
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.49
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 C21H19N2O7P
MW 442.36
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.47

Activity Summary

EC50 1 meas. best 6.39
IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.39 6.39 410.0 1
CCRF-CEM
CHEMBL382
 EC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 410.0 nM 6.39 Anti-HIV-1 activity tested in human lymphocytic CEM cells 15139762
Cholinesterase IC50 = 410.0 nM 6.39 Inhibitory activity towards human butyrylcholinesterase 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