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Compound Detail

CHEMBL140917

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C=C(C)[C@@H]1CC[C@]2(/C=N/OC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140917
Phase Preclinical
Structure Type MOL
InChI Key AOCSSZFQVHGXDP-DJVBSJAJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

753.0
MW (Da)
9.85
ALogP
8
HBA
2
HBD
151.9
PSA (Ų)
0.09
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 C44H68N2O8
MW 753.03
Aromatic Rings 0
Heavy Atoms 54
NP-Likeness 1.73

Activity Summary

EC50 1 meas. best 5.34
IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.34 5.34 4570.0 1
H9
CHEMBL614806
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 4570.0 nM 5.34 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 IC50 = 15400.0 nM 4.81 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