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Compound Detail

CHEMBL2382391

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COc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382391
Phase Preclinical
Structure Type MOL
InChI Key RMBOSHBAPYVJPO-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.70
ALogP
6
HBA
2
HBD
107.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClN4O3S
MW 426.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.19

Activity Summary

Kd 1 meas.

Literature References

PubMed DOI Target Context # Activities
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 2
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine