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Compound Detail

CHEMBL2172206

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CN(C)c1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172206
Phase Preclinical
Structure Type MOL
InChI Key KSQCBBDFOVKCHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.63
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.49 4.49 32300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32300.0 nM 4.49 Inhibition of TNFalpha-induced human NFkappaB activity in HEK293 cells incubated... 22712432

Literature References

PubMed DOI Target Context # Activities
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 3
22712432 10.1021/jm3006806 Unchecked 2
22712432 10.1021/jm3006806 Retinoic acid receptor RXR-alpha 1
22712432 10.1021/jm3006806 COS-1 1
22712432 10.1021/jm3006806 HEK293 1
23472886 10.1021/jm400026k COS-1 1

Data from ChEMBL 36 via Core Engine