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Compound Detail

CHEMBL128661

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CCc1c(C)nc(OC)c2c1C(c1cc(C)cc(C)c1)OC(O)(C(C)(C)C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128661
Phase Preclinical
Structure Type MOL
InChI Key QGDDQFVRRMNWMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.80
ALogP
5
HBA
2
HBD
63.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O3
MW 384.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 4200.0 nM 5.38 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800

Literature References

PubMed DOI Target Context # Activities
11052800 10.1021/jm0009437 CEM-SS 2
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine