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Compound Detail

CHEMBL1819622

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CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819622
Phase Preclinical
Structure Type MOL
InChI Key UQHKLJCYYLWRGF-KRWDZBQOSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

501.4
MW (Da)
5.15
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22Cl2N2O5
MW 501.37
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.00

Activity Summary

Ki 6 meas. best 7.89
IC50 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.37 8.37 4.3 2
Prostaglandin D2 receptor
CHEMBL3933
 Ki 7.89 7.89 13.0 2
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 7.36 7.36 44.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 5.8 5.8 1600.0 2
Prostaglandin E2 receptor EP1 subtype
CHEMBL2181
 Ki 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 4.3 nM 8.37 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21885288
Prostaglandin D2 receptor IC50 = 4.3 nM 8.37 Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... 21982795
Prostaglandin D2 receptor Ki = 13.0 nM 7.89 Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cell... 21885288
Prostaglandin D2 receptor Ki = 13.0 nM 7.89 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21982795
Prostaglandin E2 receptor EP2 subtype Ki = 44.0 nM 7.36 Displacement of [3H]PGE2 from mouse prostaglandin EP2 receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 1600.0 nM 5.8 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21885288
Prostacyclin receptor Ki = 1600.0 nM 5.8 Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... 21982795
Prostaglandin E2 receptor EP1 subtype Ki = 6600.0 nM 5.18 Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO ... 21885288

Literature References

PubMed DOI Target Context # Activities
21982795 10.1016/j.bmc.2011.08.065 Prostaglandin D2 receptor 3
21885288 10.1016/j.bmc.2011.08.007 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