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Compound Detail

CHEMBL3115357

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N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3cncs3)c2=O)c1

Basic Information

ChEMBL ID CHEMBL3115357
Phase Preclinical
Structure Type MOL
InChI Key ODMGJAZLLZZMTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
4.69
ALogP
6
HBA
0
HBD
67.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9ClF3N3O2S
MW 411.79
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 390.0 nM 6.41 Inhibition of HIV wild-type reverse transcriptase by electrochemiluminescence as... 24412110

Literature References

PubMed DOI Target Context # Activities
24412110 10.1016/j.bmcl.2013.12.070 No relevant target 1
24412110 10.1016/j.bmcl.2013.12.070 Human immunodeficiency virus 1
24412110 10.1016/j.bmcl.2013.12.070 Unchecked 1

Data from ChEMBL 36 via Core Engine