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Compound Detail

CHEMBL3685921

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CCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685921
Phase Preclinical
Structure Type MOL
InChI Key ZJYWSLZHIXSTKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
5.54
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClN3O3
MW 453.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 0.4 nM 9.4 Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a sc... -

Data from ChEMBL 36 via Core Engine