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Compound Detail

CHEMBL483346

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CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O

Basic Information

ChEMBL ID CHEMBL483346
Phase Preclinical
Structure Type MOL
InChI Key UZUFRBHACHDPRP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
5.93
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN2O2S
MW 400.93
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL4427
Ki 9.15 9.15 0.7 1
Thromboxane A2 receptor
CHEMBL2069
Ki 5.55 5.55 2813.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19307115 10.1016/j.bmcl.2009.03.010 Prostaglandin D2 receptor 1
19307115 10.1016/j.bmcl.2009.03.010 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine