Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4064816

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064816
Phase Preclinical
Structure Type MOL
InChI Key XEFFAIIXHQWESO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
3.91
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClN4O2
MW 366.81
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP1 subtype
CHEMBL5068
 IC50 8.03 8.03 9.4 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5010000.0 ng.hr.mL-1 Rattus norvegicus
AUC 4870000.0 ng.hr.mL-1 Rattus norvegicus
AUC 7470000.0 ng.hr.mL-1 Rattus norvegicus
AUC 6030000.0 ng.hr.mL-1 Rattus norvegicus
CL 2.59 mL.min-1.kg-1 Rattus norvegicus
F 81.0 % Rattus norvegicus
T1/2 4.99 hr Rattus norvegicus
T1/2 4.28 hr Rattus norvegicus
Vd 0.908 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP1 subtype IC50 = 9.4 nM 8.03 Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 c... 28342692
Prostaglandin E2 receptor EP1 subtype IC50 = 9.4 nM 8.03 Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 c... 28483455

Literature References

PubMed DOI Target Context # Activities
28342692 10.1016/j.bmc.2017.03.003 Rattus norvegicus 11
28342692 10.1016/j.bmc.2017.03.003 Prostaglandin E2 receptor EP1 subtype 1
28483455 10.1016/j.bmc.2017.04.028 Prostaglandin E2 receptor EP1 subtype 1
28784294 10.1016/j.bmcl.2017.07.055 No relevant target 1

Data from ChEMBL 36 via Core Engine