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Compound Detail

CHEMBL4210286

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CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210286
Phase Preclinical
Structure Type MOL
InChI Key OXTQOESTHFNSTI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.33
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.44
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 C26H29NO4
MW 419.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

EC50 2 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor beta
CHEMBL2008
 EC50 6.61 6.61 248.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.45 6.45 353.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0001 - Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor beta EC50 = 248.0 nM 6.61 Inverse agonist activity at GAL4 DNA-binding domain-tagged RARabetaa (unknown or... 29706423
Retinoic acid receptor gamma EC50 = 353.0 nM 6.45 Inverse agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown ori... 29706423

Literature References

PubMed DOI Target Context # Activities
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor alpha 1
29706423 10.1016/j.bmcl.2018.04.036 Hepatocyte 1
29706423 10.1016/j.bmcl.2018.04.036 No relevant target 1
29706423 10.1016/j.bmcl.2018.04.036 ADMET 1
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor gamma 1
29706423 10.1016/j.bmcl.2018.04.036 Retinoic acid receptor beta 1

Data from ChEMBL 36 via Core Engine