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Compound Detail

CHEMBL3685836

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COc1ccc2oc(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685836
Phase Preclinical
Structure Type MOL
InChI Key HGIYFHMGIUIZBV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.18
ALogP
6
HBA
2
HBD
106.6
PSA (Ų)
0.45
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 C24H23N3O5
MW 433.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

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