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Compound Detail

CHEMBL1813118

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Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813118
Phase Preclinical
Structure Type MOL
InChI Key IIWBXJIMFARCEB-NRFANRHFSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
4.68
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 C28H25FN2O5
MW 488.52
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.72

Activity Summary

Ki 5 meas. best 8.24
IC50 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.74 8.74 1.8 1
Prostaglandin D2 receptor
CHEMBL3933
 Ki 8.24 8.24 5.7 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.6 6.6 250.0 1
Prostacyclin receptor
CHEMBL1995
 Ki 6.5 6.5 320.0 1
Prostaglandin F2-alpha receptor
CHEMBL5000
 Ki 5.77 5.77 1700.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 1.8 nM 8.74 Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi... 21737285
Prostaglandin D2 receptor Ki = 5.7 nM 8.24 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21737285
Prostaglandin E2 receptor EP2 subtype Ki = 250.0 nM 6.6 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 21737285
Prostacyclin receptor Ki = 320.0 nM 6.5 Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte... 21737285
Prostaglandin F2-alpha receptor Ki = 1700.0 nM 5.77 Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells af... 21737285
Prostaglandin E2 receptor EP3 subtype Ki = 1900.0 nM 5.72 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 Prostaglandin E2 receptor EP1 subtype 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
21737285 10.1016/j.bmc.2011.06.014 Prostacyclin receptor 1

Data from ChEMBL 36 via Core Engine