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Compound Detail

CHEMBL3690167

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CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3690167
Phase Preclinical
Structure Type MOL
InChI Key KOWYGQLUFIKFQX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.54
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.43
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 C25H25FN4O3
MW 448.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.05

Activity Summary

Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 0.2 nM 9.7 Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a sc... -

Data from ChEMBL 36 via Core Engine