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Compound Detail

CHEMBL235901

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Cc1c(Cc2c(Cl)cccc2Cl)nc(S/C=C/c2ccc(F)cc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235901
Phase Preclinical
Structure Type MOL
InChI Key HKEHXQACAUSIPF-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
5.88
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15Cl2FN2OS
MW 421.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.92 4.92 11880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11880.0 nM 4.92 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 18052319

Literature References

PubMed DOI Target Context # Activities
18052319 10.1021/jm0708230 Human immunodeficiency virus 1 4
18052319 10.1021/jm0708230 Human immunodeficiency virus type 1 reverse transcriptase 2
18052319 10.1021/jm0708230 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine