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Compound Detail

CHEMBL4204996

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CCCCC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204996
Phase Preclinical
Structure Type MOL
InChI Key XSQHRDAGSMEMIV-GHPIXTKXSA-N
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
5.20
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31NO4S2
MW 425.62
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.30

Activity Summary

EC50 3 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP2 subtype
CHEMBL1881
 EC50 10.07 10.07 0.1 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 EC50 9.04 9.04 0.9 1
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 EC50 6.84 6.84 146.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8.9 ng.hr.mL-1 Rattus norvegicus
AUC 51.0 ng.hr.mL-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2.256 nM Rattus norvegicus
F 17.0 % Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP2 subtype EC50 = 0.086 nM 10.07 Agonist activity at recombinant human EP2 receptor expressed in CHO cells assess... 29203142
Prostaglandin E2 receptor EP3 subtype EC50 = 0.91 nM 9.04 Agonist activity at recombinant human EP3 receptor expressed in CHO cells assess... 29203142
Prostaglandin E2 receptor EP4 subtype EC50 = 146.0 nM 6.84 Agonist activity at recombinant human EP4 receptor expressed in CHO cells assess... 29203142

Literature References

PubMed DOI Target Context # Activities
29203142 10.1016/j.bmc.2017.11.035 Rattus norvegicus 8
29203142 10.1016/j.bmc.2017.11.035 Unchecked 3
29203142 10.1016/j.bmc.2017.11.035 Prostaglandin E2 receptor EP4 subtype 1
29203142 10.1016/j.bmc.2017.11.035 Prostaglandin E2 receptor EP3 subtype 1
29203142 10.1016/j.bmc.2017.11.035 Prostaglandin E2 receptor EP2 subtype 1

Data from ChEMBL 36 via Core Engine