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Compound Detail

CHEMBL114342

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COc1cccc([C@H]2C[C@@H]2C(=O)N=C(N)N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114342
Phase Preclinical
Structure Type MOL
InChI Key FEBLKEBGSIYKIZ-ZJUUUORDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
0.60
ALogP
2
HBA
2
HBD
90.7
PSA (Ų)
0.59
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 C12H15N3O2
MW 233.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 540.0 nM 6.27 Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activi... 11563929

Literature References

PubMed DOI Target Context # Activities
11563929 10.1021/jm010100v Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine