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Compound Detail

CHEMBL2387692

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Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387692
Phase Preclinical
Structure Type MOL
InChI Key IMFBZKHCNXKKLP-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.37
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.46
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 C25H22N2O4S
MW 446.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 8.15 7.3067 7.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1955.0 ng.hr.mL-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Rattus norvegicus
F 73.0 % Rattus norvegicus
T1/2 0.2 hr Homo sapiens
T1/2 4.8 hr Rattus norvegicus
T1/2 0.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor 2 IC50 = 7.0 nM 8.15 Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 ce... 23601708
Prostaglandin D2 receptor 2 IC50 = 7.0 nM 8.15 Displacement of [35S]-GTPgammaS from CRTH2 receptor (unknown origin) expressed i... 26922232
Prostaglandin D2 receptor 2 IC50 = 2400.0 nM 5.62 Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibitio... 23601708

Literature References

PubMed DOI Target Context # Activities
23601708 10.1016/j.bmcl.2013.03.093 Rattus norvegicus 5
23601708 10.1016/j.bmcl.2013.03.093 No relevant target 4
23601708 10.1016/j.bmcl.2013.03.093 Prostaglandin D2 receptor 2 3
23601708 10.1016/j.bmcl.2013.03.093 Plasma 2
23601708 10.1016/j.bmcl.2013.03.093 Caco-2 2
23601708 10.1016/j.bmcl.2013.03.093 Thromboxane A2 receptor 1
23601708 10.1016/j.bmcl.2013.03.093 Prostaglandin D2 receptor 1
26922232 10.1016/j.ejmech.2016.02.023 Peroxisomal membrane protein PEX16 1
26922232 10.1016/j.ejmech.2016.02.023 Prostaglandin D2 receptor 2 1

Data from ChEMBL 36 via Core Engine