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Compound Detail

CHEMBL2321917

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CCCN(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2321917
Phase Preclinical
Structure Type MOL
InChI Key UTMNEIYECBFYIE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
6.59
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO2
MW 379.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.16

Activity Summary

EC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoid X receptor
CHEMBL2363070
 EC50 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoid X receptor EC50 = 0.14 nM 9.85 Agonist activity at RXR (unknown origin) in presence of RAR agonist Am80 23217961

Literature References

PubMed DOI Target Context # Activities
23217961 10.1016/j.bmcl.2012.11.008 Retinoid X receptor 2
23217961 10.1016/j.bmcl.2012.11.008 HL-60 1

Data from ChEMBL 36 via Core Engine