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Compound Detail

CHEMBL308644

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CC(C)=CCN1[C@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308644
Phase Preclinical
Structure Type MOL
InChI Key SIUWCFHEUWWLTD-NEPJUHHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.9
MW (Da)
4.71
ALogP
4
HBA
1
HBD
21.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN3S
MW 335.90
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 480.0 nM 6.32 Inhibitory concentration against HIV-1 replication by interfering with virus rev... 8667357

Literature References

PubMed DOI Target Context # Activities
8667357 10.1021/jm950589q Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine