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Compound Detail

CHEMBL1770317

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CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770317
Phase Preclinical
Structure Type MOL
InChI Key HXVAXOYPIPUCRY-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.31
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.02

Activity Summary

Ki 6 meas. best 8.3
IC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 Ki 8.3 8.075 5.0 4
Prostaglandin E2 receptor EP3 subtype
CHEMBL5674
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.7 7.7 19.9 1
Prostaglandin E2 receptor EP3 subtype
CHEMBL3710
 IC50 7.17 7.17 68.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4400.0 ng.hr.mL-1 Rattus norvegicus
CL 5.1 mL.min-1.kg-1 Rattus norvegicus
CL 2.6 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
F 83.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP3 subtype Ki = 5.012 nM 8.3 Binding affinity to human EP3 24900213
Prostaglandin E2 receptor EP3 subtype Ki = 10.0 nM 8.0 Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inh... 21514150
Prostaglandin E2 receptor EP3 subtype Ki = 10.0 nM 8.0 Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-express... 24900213
Prostaglandin E2 receptor EP3 subtype Ki = 10.0 nM 8.0 Antagonist activity at human EP3c receptor expressed in human U2OS cells assesse... 24900213
Prostaglandin E2 receptor EP3 subtype Ki = 10.0 nM 8.0 Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incu... 33738072
Unchecked Ki = 19.95 nM 7.7 Antagonist activity at dog EP3 receptor expressed in human U2OS cells co-express... 24900213
Prostaglandin E2 receptor EP3 subtype IC50 = 68.0 nM 7.17 Antagonist activity at human EP3 expressed in CHO cells assessed as suppression ... 33738072

Literature References

PubMed DOI Target Context # Activities
24900213 10.1021/ml100077x Rattus norvegicus 10
21514150 10.1016/j.bmcl.2011.03.107 Rattus norvegicus 4
33738072 10.1021/acsmedchemlett.0c00667 ADMET 3
24900213 10.1021/ml100077x Prostaglandin E2 receptor EP3 subtype 3
33738072 10.1021/acsmedchemlett.0c00667 Prostaglandin E2 receptor EP3 subtype 2
21514150 10.1016/j.bmcl.2011.03.107 Prostaglandin E2 receptor EP3 subtype 2
33738072 10.1021/acsmedchemlett.0c00667 No relevant target 2
24900213 10.1021/ml100077x ADMET 2
24900213 10.1021/ml100077x Prostaglandin D2 receptor 1
24900213 10.1021/ml100077x Prostaglandin E2 receptor EP4 subtype 1
24900213 10.1021/ml100077x Prostaglandin G/H synthase 2 1
24900213 10.1021/ml100077x Prostaglandin G/H synthase 1 1
24900213 10.1021/ml100077x No relevant target 1
24900213 10.1021/ml100077x Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900213 10.1021/ml100077x Cytochrome P450 3A4 1
24900213 10.1021/ml100077x Cytochrome P450 2D6 1
24900213 10.1021/ml100077x Prostaglandin E2 receptor EP2 subtype 1
24900213 10.1021/ml100077x Cytochrome P450 2C19 1
24900213 10.1021/ml100077x Cytochrome P450 1A2 1
24900213 10.1021/ml100077x Prostaglandin F2-alpha receptor 1

Data from ChEMBL 36 via Core Engine