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Compound Detail

CHEMBL362543

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O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362543
Phase Preclinical
Structure Type MOL
InChI Key RRDVGFBNUNMAKI-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
7.01
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClO3S
MW 420.92
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

Ki 6 meas. best 9.52
IC50 3 meas. best 8.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 Ki 9.52 8.698 0.3 5
Prostaglandin E2 receptor EP1 subtype
CHEMBL1811
 IC50 8.45 8.3167 3.5 3
Thromboxane A2 receptor
CHEMBL2069
 Ki 7.0 7.0 100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype Ki = 0.3 nM 9.52 Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... 16503138
Prostaglandin E2 receptor EP1 subtype Ki = 0.309 nM 9.51 Antagonist activity against PGE2 activated EP1 receptor assessed as ability to i... 16503138
Prostaglandin E2 receptor EP1 subtype Ki = 1.259 nM 8.9 Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibi... 16843659
Prostaglandin E2 receptor EP1 subtype IC50 = 3.548 nM 8.45 Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells 16843659
Prostaglandin E2 receptor EP1 subtype Ki = 4.0 nM 8.4 Binding affinity against Prostaglandin E receptor was determined in human 15686932
Prostaglandin E2 receptor EP1 subtype IC50 = 5.0 nM 8.3 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells 16503138
Prostaglandin E2 receptor EP1 subtype IC50 = 6.31 nM 8.2 Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells 16503138
Prostaglandin E2 receptor EP1 subtype Ki = 70.0 nM 7.16 Binding affinity against Prostaglandin E receptor in presence of 2% human serum ... 15686932
Thromboxane A2 receptor Ki = 100.0 nM 7.0 Binding affinity against human Prostanoid TP receptor 15686932

Literature References

PubMed DOI Target Context # Activities
16503138 10.1016/j.bmcl.2006.02.014 Prostaglandin E2 receptor EP1 subtype 4
15686932 10.1016/j.bmcl.2004.12.005 Prostaglandin E2 receptor EP1 subtype 3
16843659 10.1016/j.bmcl.2006.06.086 Prostaglandin E2 receptor EP1 subtype 2
15686932 10.1016/j.bmcl.2004.12.005 Thromboxane A2 receptor 1
15686932 10.1016/j.bmcl.2004.12.005 ADMET 1

Data from ChEMBL 36 via Core Engine