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Compound Detail

CHEMBL346410

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C=C(C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346410
Phase Preclinical
Structure Type MOL
InChI Key RAWBMLBIJAVZQM-AXKJBGQPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

592.9
MW (Da)
9.78
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H60O4
MW 592.91
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.53

Activity Summary

EC50 1 meas. best 5.07
IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.07 5.07 8500.0 1
H9
CHEMBL614806
 IC50 4.44 4.44 36200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 8500.0 nM 5.07 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 IC50 = 36200.0 nM 4.44 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704

Literature References

PubMed DOI Target Context # Activities
9804704 10.1021/jm980391g H9 2
9804704 10.1021/jm980391g ADMET 1

Data from ChEMBL 36 via Core Engine