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Compound Detail

CHEMBL64233

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CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21

Basic Information

ChEMBL ID CHEMBL64233
Phase Preclinical
Structure Type MOL
InChI Key NGWVYSWPARAEKU-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
3.38
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12F4N2O
MW 300.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
IC50 7.41 7.41 39.0 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 = 39.0 nM 7.41 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