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Compound Detail

CHEMBL2016584

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CCCc1ccc(O)c(-c2cn(CC3CCC3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016584
Phase Preclinical
Structure Type MOL
InChI Key VOOPYJJSWSPSHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.40
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3O
MW 271.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 33000.0 nM 4.48 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 22494844

Literature References

PubMed DOI Target Context # Activities
22494844 10.1016/j.bmc.2012.03.028 Prostaglandin G/H synthase 2 2
22494844 10.1016/j.bmc.2012.03.028 RAW264.7 2

Data from ChEMBL 36 via Core Engine