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Compound Detail

CHEMBL3685844

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Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4s3)cc2)c(C)c1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685844
Phase Preclinical
Structure Type MOL
InChI Key PXFXRHXCEICPSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.64
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O3S
MW 419.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.05

Activity Summary

Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 Ki = 0.3 nM 9.52 Radioligand Binding Assay: The CRTH2 receptor binding assay is performed in a sc... -

Data from ChEMBL 36 via Core Engine