Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL134026

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134026
Phase Preclinical
Structure Type MOL
InChI Key VRAJWAGCJIXJHQ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.2
MW (Da)
3.96
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrFN3O3
MW 422.25
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.42 7.7038 3.8 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.8 nM 8.42 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.8 nM 8.32 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10.0 nM 8.0 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 14.0 nM 7.85 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 16.0 nM 7.8 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 41.0 nM 7.39 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 83.0 nM 7.08 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 171.0 nM 6.77 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285

Literature References

PubMed DOI Target Context # Activities
10514285 10.1021/jm990095j Human immunodeficiency virus type 1 reverse transcriptase 16
10514285 10.1021/jm990095j MT4 2

Data from ChEMBL 36 via Core Engine