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Compound Detail

CHEMBL57301

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CCc1c(C)nc(O)c(NC(=O)CCCC(=O)OC)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57301
Phase Preclinical
Structure Type MOL
InChI Key VPUGTSNKBRDYCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.15
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O4
MW 398.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.48

Activity Summary

EC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 24000.0 nM 4.62 Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat... 10821705

Literature References

PubMed DOI Target Context # Activities
10821705 10.1021/jm991125l Human immunodeficiency virus type 1 reverse transcriptase 2

Data from ChEMBL 36 via Core Engine