Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL140528

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(C)[C@@H]1CC[C@]2(CNC(=O)CC3(CC(=O)O)CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140528
Phase Preclinical
Structure Type MOL
InChI Key GFFXCIZSEFCDIA-GPJAZRQCSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

777.1
MW (Da)
10.10
ALogP
4
HBA
4
HBD
132.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H76N2O6
MW 777.14
Aromatic Rings 0
Heavy Atoms 56
NP-Likeness 1.50

Activity Summary

EC50 1 meas. best 5.32
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.32 5.32 4810.0 1
H9
CHEMBL614806
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 4810.0 nM 5.32 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 IC50 = 15000.0 nM 4.82 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