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Compound Detail

CHEMBL1813276

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Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813276
Phase Preclinical
Structure Type MOL
InChI Key ZTQFWIHDGMZBBP-IBGZPJMESA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

523.0
MW (Da)
5.33
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24ClFN2O5
MW 522.96
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.89

Activity Summary

Ki 6 meas. best 8.28
IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin D2 receptor
CHEMBL3933
 IC50 8.8 8.8 1.6 1
Prostaglandin D2 receptor
CHEMBL3933
 Ki 8.28 8.28 5.2 1
Prostacyclin receptor
CHEMBL1995
 Ki 6.7 6.7 200.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL2488
 Ki 6.43 6.43 370.0 1
Prostaglandin F2-alpha receptor
CHEMBL5000
 Ki 5.92 5.92 1200.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL4336
 Ki 5.5 5.5 3200.0 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL2489
 Ki 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin D2 receptor IC50 = 1.6 nM 8.8 Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhi... 21737285
Prostaglandin D2 receptor Ki = 5.2 nM 8.28 Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... 21737285
Prostacyclin receptor Ki = 200.0 nM 6.7 Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells afte... 21737285
Prostaglandin E2 receptor EP2 subtype Ki = 370.0 nM 6.43 Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6... 21737285
Prostaglandin F2-alpha receptor Ki = 1200.0 nM 5.92 Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells af... 21737285
Prostaglandin E2 receptor EP3 subtype Ki = 3200.0 nM 5.5 Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... 21737285
Prostaglandin E2 receptor EP4 subtype Ki = 4100.0 nM 5.39 Displacement of [3H]-PGE2 from mouse EP4 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
21737285 10.1016/j.bmc.2011.06.014 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine