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Compound Detail

CHEMBL60513

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COc1ccc2c(c1)[C@@](C#CC(C)C)(C(F)(F)F)NC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60513
Phase Preclinical
Structure Type MOL
InChI Key ZUGUAECNXNOEAJ-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.25
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15F3N2O2
MW 312.29
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.4 6.4 401.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 401.0 nM 6.4 Inhibition of HIV-1 reverse transcriptase. 10821714

Literature References

PubMed DOI Target Context # Activities
10821714 10.1021/jm990580e Human immunodeficiency virus 1 4
10821714 10.1021/jm990580e Human immunodeficiency virus type 1 reverse transcriptase 2

Data from ChEMBL 36 via Core Engine