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Compound Detail

CHEMBL1778506

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CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778506
Phase Preclinical
Structure Type MOL
InChI Key GQXDJHYRFLVFCI-QGZVFWFLSA-N
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.42
ALogP
3
HBA
1
HBD
62.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23FN2O3
MW 394.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 8.32
Ki 1 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 IC50 8.32 8.32 4.8 1
Prostaglandin D2 receptor 2
CHEMBL5071
 Ki 8.13 8.13 7.4 1
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.38 mL.min-1.kg-1 Rattus norvegicus
F 14.0 % Rattus norvegicus
T1/2 4.6 hr Rattus norvegicus
Vd 0.13 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 4.8 nM 8.32 Inhibition of PGD2-induced eosinophil shape change in human whole blood 21515053
Prostaglandin D2 receptor 2 Ki = 7.4 nM 8.13 Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radio... 21515053
Prostaglandin D2 receptor 2 IC50 = 12.0 nM 7.92 Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells asses... 21515053

Literature References

PubMed DOI Target Context # Activities
21515053 10.1016/j.bmcl.2011.03.085 Rattus norvegicus 4
21515053 10.1016/j.bmcl.2011.03.085 Prostaglandin D2 receptor 2 2
21515053 10.1016/j.bmcl.2011.03.085 Hepatocyte 2
21515053 10.1016/j.bmcl.2011.03.085 Cytochrome P450 3A4 1
21515053 10.1016/j.bmcl.2011.03.085 Cytochrome P450 2C9 1
21515053 10.1016/j.bmcl.2011.03.085 Blood 1
21515053 10.1016/j.bmcl.2011.03.085 Prostaglandin D2 receptor 1
21515053 10.1016/j.bmcl.2011.03.085 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine