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Compound Detail

CHEMBL321198

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COc1cccc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321198
Phase Preclinical
Structure Type MOL
InChI Key UFVSKVNXAJRTMK-MNOVXSKESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.23
ALogP
2
HBA
2
HBD
90.7
PSA (Ų)
0.63
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 C14H19N3O2
MW 261.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.05

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 12.0 nM 7.92 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