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Compound Detail

CHEMBL1688394

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CCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688394
Phase Preclinical
Structure Type MOL
InChI Key NSJIEKPNKVMLGM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
6.07
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O3
MW 418.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

EC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 820.0 nM 6.09 Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luc... 24900241

Literature References

PubMed DOI Target Context # Activities
24900241 10.1021/ml100184k Retinoic acid receptor RXR-alpha 2

Data from ChEMBL 36 via Core Engine