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Compound Detail

CHEMBL110637

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CC(C)c1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110637
Phase Preclinical
Structure Type MOL
InChI Key BVBBTALDVJAPQI-OLZOCXBDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
2.49
ALogP
1
HBA
2
HBD
81.5
PSA (Ų)
0.66
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 C16H22FN3O
MW 291.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 17.0 nM 7.77 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