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Compound Detail

CHEMBL63872

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

Basic Information

ChEMBL ID CHEMBL63872
Phase Preclinical
Structure Type MOL
InChI Key NNBKUACAFFKJQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

469.3
MW (Da)
4.40
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22Cl2O7
MW 469.32
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.21

Activity Summary

EC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 8600.0 nM 5.07 Inhibitory concentration for cytopathicity of HIV-1 in CEM-SS cells 9622549

Literature References

PubMed DOI Target Context # Activities
9622549 10.1021/jm9800595 CEM-SS 2
9622549 10.1021/jm9800595 Human immunodeficiency virus type 1 reverse transcriptase 1
9622549 10.1021/jm9800595 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine