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Compound Detail

CHEMBL3639847

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COc1ccc2[nH]c(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)c(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3639847
Phase Preclinical
Structure Type MOL
InChI Key KYUYLIFDWRDPKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.23
ALogP
5
HBA
3
HBD
109.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O4
MW 446.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

Ki 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 0.1 nM 10.0 Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a sc... -

Data from ChEMBL 36 via Core Engine