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Compound Detail

CHEMBL114393

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N=C(N)NC(=O)[C@H]1C[C@@H]1c1cccc2c1CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114393
Phase Preclinical
Structure Type MOL
InChI Key PIZBQEGYQOWNTO-ZJUUUORDSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
0.73
ALogP
3
HBA
3
HBD
88.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O2
MW 245.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 6.92 6.92 120.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 120.0 mL.min-1.kg-1 Rattus norvegicus
CL 120.0 mL.min-1.kg-1 Rattus norvegicus
F 49.0 % Rattus norvegicus
F 49.0 % Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 120.0 nM 6.92 Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activi... 11563929
Sodium/hydrogen exchanger 1 IC50 = 120.0 nM 6.92 Inhibition of human NHE1 by cell based assay 28850227

Literature References

PubMed DOI Target Context # Activities
11563929 10.1021/jm010100v Rattus norvegicus 3
28850227 10.1021/acs.jmedchem.7b00315 Rattus norvegicus 3
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 1 1
11563929 10.1021/jm010100v ADMET 1
28850227 10.1021/acs.jmedchem.7b00315 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine