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Compound Detail

CHEMBL111375

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COC(=O)c1cc(C(=CCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111375
Phase Preclinical
Structure Type MOL
InChI Key MDXZTEULLCCAPZ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

532.2
MW (Da)
5.80
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21BrCl2O6
MW 532.21
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.01

Activity Summary

EC50 1 meas. best 5.1
IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 5.1 5.1 8000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 8000.0 nM 5.1 The compound was evaluated for prevention of the cytopathic effect of HIV-1 for ... 8759644
CCRF-CEM IC50 = 18000.0 nM 4.75 The compound was tested for cytotoxicity in CEM-SS cells for mock-infected CEM c... 8759644

Literature References

PubMed DOI Target Context # Activities
8759644 10.1021/jm960082v CCRF-CEM 2
8759644 10.1021/jm960082v ADMET 1

Data from ChEMBL 36 via Core Engine