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Compound Detail

CHEMBL338016

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CCC(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338016
Phase Preclinical
Structure Type MOL
InChI Key CAVRWRXTYNDIPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.55
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30O7
MW 430.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.84

Activity Summary

EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 7000.0 nM 5.16 Anti-HIV activity in acutely infected H9 lymphocytes. 7525962

Literature References

PubMed DOI Target Context # Activities
7525962 10.1021/jm00049a014 Human immunodeficiency virus 1 2

Data from ChEMBL 36 via Core Engine