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Compound Detail

CHEMBL278186

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CC(C)c1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O

Basic Information

ChEMBL ID CHEMBL278186
Phase Preclinical
Structure Type MOL
InChI Key ZMPHYRPJRYPMDB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.15
ALogP
6
HBA
2
HBD
67.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O3S2
MW 352.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 7.23
IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
EC50 7.23 7.23 59.0 1
Human immunodeficiency virus 1
CHEMBL378
IC50 5.14 5.14 7230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80640-X MT4 1
9435895 10.1021/jm970110p Human immunodeficiency virus type 1 reverse transcriptase 1
24657566 10.1016/j.ejmech.2014.03.013 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine