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Compound Detail

CHEMBL449472

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COC(=O)c1ccc(-c2noc(CSC#N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449472
Phase Preclinical
Structure Type MOL
InChI Key WCKDOFASCIDLCN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
2.24
ALogP
7
HBA
0
HBD
89.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9N3O3S
MW 275.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.70

Activity Summary

EC50 1 meas. best 4.96
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.96 4.96 10950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 10950.0 nM 4.96 Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... 19053778

Literature References

PubMed DOI Target Context # Activities
19053778 10.1021/jm800869t Unchecked 2
19053778 10.1021/jm800869t Human immunodeficiency virus 1 1
19053778 10.1021/jm800869t MT2 1

Data from ChEMBL 36 via Core Engine