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Compound Detail

CHEMBL424540

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CCCCCCCCCCCCCCCCOC(=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424540
Phase Preclinical
Structure Type MOL
InChI Key FMMKYAKWPSPRHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
5.93
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H44N2O6
MW 492.66
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.43

Activity Summary

EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-c113
CHEMBL614545
 EC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-c113 EC50 = 300.0 nM 6.52 Effective concentration that reduces HIV-induced cytopathic effect by 50% was de... 8385224

Literature References

PubMed DOI Target Context # Activities
8385224 10.1021/jm00059a006 CEM-c113 2
8385224 10.1021/jm00059a006 Unchecked 1
8385224 10.1021/jm00059a006 Homo sapiens 1

Data from ChEMBL 36 via Core Engine