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Compound Detail

CHEMBL517665

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O=c1cc(Cc2c(F)cccc2F)nc(SCc2c(F)cccc2F)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517665
Phase Preclinical
Structure Type MOL
InChI Key MSLJMLVPRUPDRN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.21
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.41
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 C18H12F4N2OS
MW 380.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV1 NL4-3 in human MT4 cells assessed as inhibition ... 18630898

Literature References

PubMed DOI Target Context # Activities
18630898 10.1021/jm800340w Human immunodeficiency virus 1 1
18630898 10.1021/jm800340w MT4 1
18630898 10.1021/jm800340w Unchecked 1

Data from ChEMBL 36 via Core Engine