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

CHEMBL2172205

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
CNc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1C3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172205
Phase Preclinical
Structure Type MOL
InChI Key KBFGVDFMQPBMEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.02
ALogP
6
HBA
3
HBD
92.6
PSA (Ų)
0.53
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 C25H29N3O4
MW 435.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Inhibition of TNFalpha-induced human NFkappaB activity in HEK293 cells incubated... 22712432

Literature References

PubMed DOI Target Context # Activities
22712432 10.1021/jm3006806 Unchecked 2
22712432 10.1021/jm3006806 Retinoic acid receptor RXR-alpha 1
22712432 10.1021/jm3006806 HEK293 1
22712432 10.1021/jm3006806 COS-1 1
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine