Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1682108

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)/C=C/c2cccnc2)cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682108
Phase Preclinical
Structure Type MOL
InChI Key WWNXPMFUZJLMGZ-BJMVGYQFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.22
ALogP
7
HBA
1
HBD
83.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O4
MW 471.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3500.0 nM 5.46 Inhibition of Nitric oxide synthase activity in mouse BV2 cells assessed as LPS-... 21377368

Literature References

PubMed DOI Target Context # Activities
21377368 10.1016/j.bmc.2011.02.004 HT-29 25
21377368 10.1016/j.bmc.2011.02.004 Unchecked 2
21377368 10.1016/j.bmc.2011.02.004 A549 1
21377368 10.1016/j.bmc.2011.02.004 DU-145 1
21377368 10.1016/j.bmc.2011.02.004 HCT-8 1
21377368 10.1016/j.bmc.2011.02.004 KB 1

Data from ChEMBL 36 via Core Engine