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Compound Detail

CHEMBL1393906

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CCc1cccc(C)c1NC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1393906
Phase Preclinical
Structure Type MOL
InChI Key OMYVVCMUBPVIEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
5.09
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.29 6.29 513.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 513.0 nM 6.29 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -

Data from ChEMBL 36 via Core Engine