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Compound Detail

CHEMBL4791261

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CC(C)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791261
Phase Preclinical
Structure Type MOL
InChI Key LJHNDLRPPVVCJF-JAIQZWGSSA-N
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.22
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN2O4
MW 406.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.41

Activity Summary

Ki 2 meas. best 9.0
IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL5674
 Ki 9.0 9.0 1.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 8.05 8.05 9.0 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 158570.0 ng.hr.mL-1 Rattus norvegicus
CL 1.06 mL.min-1.kg-1 Rattus norvegicus
Cmax 60579.22 nM Rattus norvegicus
F 97.7 % Rattus norvegicus
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Rattus norvegicus
T1/2 4.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 1.0 nM 9.0 Binding affinity to rat EP3 33738072
Prostaglandin E2 receptor EP3 subtype Ki = 9.0 nM 8.05 Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incu... 33738072
Prostaglandin E2 receptor EP3 subtype IC50 = 21.0 nM 7.68 Antagonist activity at human EP3 expressed in CHO cells assessed as suppression ... 33738072

Literature References

PubMed DOI Target Context # Activities
33738072 10.1021/acsmedchemlett.0c00667 ADMET 13
33738072 10.1021/acsmedchemlett.0c00667 Prostaglandin E2 receptor EP3 subtype 4
33738072 10.1021/acsmedchemlett.0c00667 No relevant target 2
33738072 10.1021/acsmedchemlett.0c00667 Unchecked 2

Data from ChEMBL 36 via Core Engine