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Compound Detail

CHEMBL3359342

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COC(=O)C(Sc1nc(Cl)nc(Nc2ccc(C(C)C)cc2)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359342
Phase Preclinical
Structure Type MOL
InChI Key QMYUQGPXUIUZKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
5.40
ALogP
7
HBA
1
HBD
77.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN4O2S
MW 428.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.24 5.24 5760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 5760.0 nM 5.24 Inhibition of PGE2 production in LPS-induced mouse RAW264.7 cells 25453800

Literature References

PubMed DOI Target Context # Activities
25453800 10.1016/j.bmcl.2014.10.031 RAW264.7 3
25453800 10.1016/j.bmcl.2014.10.031 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine