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Compound Detail

CHEMBL3685977

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Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c(C)c1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685977
Phase Preclinical
Structure Type MOL
InChI Key SGUBOESPNYFZGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.8
MW (Da)
5.39
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.51
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 C21H18Cl3N3O3
MW 466.75
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.04

Activity Summary

Ki 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 0.6 nM 9.22 Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a sc... -

Data from ChEMBL 36 via Core Engine