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Compound Detail

CHEMBL109538

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CC(C)=CCSc1nc(O)cc(Cc2cccc(C)c2)n1

Basic Information

ChEMBL ID CHEMBL109538
Phase Preclinical
Structure Type MOL
InChI Key FYBIVDXKQKQQOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.14
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.51
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 C17H20N2OS
MW 300.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 13000.0 nM 4.89 Dose required to achieve 50% protection of MT-4 cells from HIV-1 induced cytopat... 7650679

Literature References

PubMed DOI Target Context # Activities
7650679 10.1021/jm00017a010 MT4 3

Data from ChEMBL 36 via Core Engine