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Compound Detail

CHEMBL112903

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CCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112903
Phase Preclinical
Structure Type MOL
InChI Key QQDGVOCPOVILRK-NEPJUHHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
1.93
ALogP
1
HBA
2
HBD
81.5
PSA (Ų)
0.65
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 C15H20FN3O
MW 277.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 5.0 nM 8.3 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