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Compound Detail

CHEMBL1819608

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Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819608
Phase Preclinical
Structure Type MOL
InChI Key ITVNLYSUGGIKNZ-NRFANRHFSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.15
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.57
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 C26H26N2O5
MW 446.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

Ki 4 meas. best 7.75
IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.48 8.48 3.3 2
Prostaglandin D2 receptor
CHEMBL3933
 Ki 7.75 7.75 18.0 2
Prostacyclin receptor
CHEMBL1995
 Ki 5.44 5.44 3600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 3.3 nM 8.48 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21885288
Prostaglandin D2 receptor IC50 = 3.3 nM 8.48 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21982795
Prostaglandin D2 receptor Ki = 18.0 nM 7.75 Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell... 21885288
Prostaglandin D2 receptor Ki = 18.0 nM 7.75 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21982795
Prostacyclin receptor Ki = 3600.0 nM 5.44 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 3600.0 nM 5.44 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21982795

Literature References

PubMed DOI Target Context # Activities
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin D2 receptor 2
21982795 10.1016/j.bmc.2011.08.065 Prostaglandin D2 receptor 2
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP1 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP2 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP3 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin E2 receptor EP4 subtype 1
21885288 10.1016/j.bmc.2011.08.007 Prostacyclin receptor 1
21885288 10.1016/j.bmc.2011.08.007 Prostaglandin F2-alpha receptor 1
21885288 10.1016/j.bmc.2011.08.007 Thromboxane A2 receptor 1
21982795 10.1016/j.bmc.2011.08.065 Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine