Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1813120

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813120
Phase Preclinical
Structure Type MOL
InChI Key CLCVZIUBJHRUGU-NRFANRHFSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.85
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O5
MW 484.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.49

Activity Summary

Ki 6 meas. best 8.46
IC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.96 8.96 1.1 1
Prostaglandin D2 receptor
CHEMBL3933
 Ki 8.46 8.46 3.5 1
Prostacyclin receptor
CHEMBL1995
 Ki 6.89 6.89 130.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.3 6.3 500.0 1
Prostaglandin F2-alpha receptor
CHEMBL5000
 Ki 5.58 5.58 2600.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.54 5.54 2900.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 1.1 nM 8.96 Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi... 21737285
Prostaglandin D2 receptor Ki = 3.5 nM 8.46 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21737285
Prostacyclin receptor Ki = 130.0 nM 6.89 Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte... 21737285
Prostaglandin E2 receptor EP2 subtype Ki = 500.0 nM 6.3 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 21737285
Prostaglandin F2-alpha receptor Ki = 2600.0 nM 5.58 Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells af... 21737285
Prostaglandin E2 receptor EP1 subtype Ki = 2900.0 nM 5.54 Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 2... 21737285
Prostaglandin E2 receptor EP3 subtype Ki = 3600.0 nM 5.44 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 21737285

Literature References

PubMed DOI Target Context # Activities
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin D2 receptor 2
21737285 10.1016/j.bmc.2011.06.014 Prostacyclin receptor 1
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin E2 receptor EP1 subtype 1
21737285 10.1016/j.bmc.2011.06.014 Cavia porcellus 1
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin E2 receptor EP2 subtype 1
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin E2 receptor EP3 subtype 1
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin E2 receptor EP4 subtype 1
21737285 10.1016/j.bmc.2011.06.014 Prostaglandin F2-alpha receptor 1
21737285 10.1016/j.bmc.2011.06.014 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine