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Compound Detail

CHEMBL1082143

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COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1082143
Phase Preclinical
Structure Type MOL
InChI Key SCOMFAPURDHZJH-AVRWGWEMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
5.23
ALogP
3
HBA
0
HBD
49.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O3
MW 414.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eosinophil
CHEMBL614636
 IC50 9.11 9.11 0.8 1
Prostaglandin D2 receptor 2
CHEMBL5071
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Eosinophil IC50 = 0.77 nM 9.11 Inhibition of PGD2-induced human eosinophil shape change by flow cytometry 19896843
Prostaglandin D2 receptor 2 IC50 = 15.0 nM 7.82 Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by sci... 19896843

Literature References

PubMed DOI Target Context # Activities
19896843 10.1016/j.bmcl.2009.10.094 Prostaglandin D2 receptor 2 2
19896843 10.1016/j.bmcl.2009.10.094 Eosinophil 1
19896843 10.1016/j.bmcl.2009.10.094 Prostaglandin D2 receptor 1

Data from ChEMBL 36 via Core Engine