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Compound Detail

CHEMBL232180

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COc1ccc(Cl)cc1-c1cc(N(C)C(C)=O)c(C(=O)N=C(N)N)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232180
Phase Preclinical
Structure Type MOL
InChI Key CBYAATLHSVOXMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
2.00
ALogP
4
HBA
2
HBD
124.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN4O4
MW 364.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 33000.0 nM 4.48 Inhibition of human NHE1 expressed in PS120 cells 17189690

Literature References

PubMed DOI Target Context # Activities
17189690 10.1016/j.bmcl.2006.12.012 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine