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Compound Detail

CHEMBL4476114

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

Basic Information

ChEMBL ID CHEMBL4476114
Phase Preclinical
Structure Type MOL
InChI Key OMEILGWMMVWOFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
5.65
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O3S
MW 384.54
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.29

Activity Summary

EC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoid X receptor
CHEMBL2363070
 EC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoid X receptor EC50 = 18200.0 nM 4.74 Agonist activity at human RXR binding domain and activation domain expressed in ... 27592633

Literature References

PubMed DOI Target Context # Activities
27592633 10.1021/acs.jmedchem.6b00812 Retinoid X receptor 5
27592633 10.1021/acs.jmedchem.6b00812 Retinoic acid receptor RXR-alpha 1
27592633 10.1021/acs.jmedchem.6b00812 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
27592633 10.1021/acs.jmedchem.6b00812 ADMET 1

Data from ChEMBL 36 via Core Engine