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Compound Detail

CHEMBL339834

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CCc1c(C)nc(O)c(NCc2cc(C)c(C)cc2OC)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339834
Phase Preclinical
Structure Type MOL
InChI Key BCJQLDWAGGSMQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
6.10
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O2
MW 418.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 1000.0 nM 6.0 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

Data from ChEMBL 36 via Core Engine