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Compound Detail

CHEMBL36041

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O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36041
Phase Preclinical
Structure Type MOL
InChI Key XECZBZWECQIBDA-LELZANKISA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
3.64
ALogP
5
HBA
4
HBD
107.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33ClO6
MW 428.95
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 9.0
EC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin F2-alpha receptor
CHEMBL1987
 IC50 9.0 8.795 1.0 2
Prostaglandin F2-alpha receptor
CHEMBL1987
 EC50 8.05 8.05 9.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 5.87 5.87 1360.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 5.51 5.51 3100.0 1
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 IC50 5.17 5.17 6700.0 1
Thromboxane A2 receptor
CHEMBL2069
 EC50 5.1 5.1 8000.0 1
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 EC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin F2-alpha receptor IC50 = 1.0 nM 9.0 Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells 10915040
Prostaglandin F2-alpha receptor IC50 = 2.6 nM 8.59 Affinity for human Prostanoid FP receptor expressed in COS-7 cells 10715159
Prostaglandin F2-alpha receptor EC50 = 9.0 nM 8.05 Functional activity in RAT-1cells, transiently-transfected with human FP-recepto... 10915040
Prostaglandin E2 receptor EP1 subtype IC50 = 1360.0 nM 5.87 Affinity for Prostanoid EP1 receptor expressed in COS-7 cells. 10715159
Prostaglandin E2 receptor EP3 subtype IC50 = 3100.0 nM 5.51 Affinity for Prostanoid EP3 receptor expressed in CHO cell line 10715159
Prostaglandin E2 receptor EP2 subtype IC50 = 6700.0 nM 5.17 Affinity for Prostanoid EP2 receptor expressed in CHO cells 10715159
Thromboxane A2 receptor EC50 = 8000.0 nM 5.1 Functional activity in RAT-1cells, transiently-transfected with human TP-recepto... 10915040
Prostaglandin E2 receptor EP1 subtype EC50 = 19000.0 nM 4.72 Functional activity in RAT-1cells, transiently-transfected with human Prostaglan... 10915040

Literature References

PubMed DOI Target Context # Activities
10915040 10.1016/s0960-894x(00)00273-0 Prostaglandin F2-alpha receptor 2
10715159 10.1021/jm990542v Prostaglandin F2-alpha receptor 1
10715159 10.1021/jm990542v Prostaglandin E2 receptor EP1 subtype 1
10715159 10.1021/jm990542v Prostaglandin E2 receptor EP2 subtype 1
10715159 10.1021/jm990542v Prostaglandin E2 receptor EP3 subtype 1
10715159 10.1021/jm990542v Prostaglandin E2 receptor EP4 subtype 1
10715159 10.1021/jm990542v Thromboxane A2 receptor 1
10715159 10.1021/jm990542v Prostaglandin D2 receptor 1
10715159 10.1021/jm990542v Prostacyclin receptor 1
10915040 10.1016/s0960-894x(00)00273-0 Thromboxane A2 receptor 1
10915040 10.1016/s0960-894x(00)00273-0 Prostaglandin E2 receptor EP1 subtype 1
10915040 10.1016/s0960-894x(00)00273-0 Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine