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Compound Detail

CHEMBL299978

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C=CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299978
Phase Preclinical
Structure Type MOL
InChI Key FNXHXOCZEHZZHH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.48
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F3N2O3
MW 364.32
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.83 6.83 147.0 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 = 147.0 nM 6.83 Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase 10937734

Literature References

PubMed DOI Target Context # Activities
10937734 10.1016/s0960-894x(00)00321-8 Human immunodeficiency virus type 1 reverse transcriptase 2

Data from ChEMBL 36 via Core Engine