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Compound Detail

CHEMBL235146

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COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235146
Phase Preclinical
Structure Type MOL
InChI Key VTOVLMVWHQYPBR-PMACEKPBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.40
ALogP
6
HBA
3
HBD
87.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O3
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19952.62 nM 4.7 Inhibition of H+/K+ ATPase in hog gastric mucosa by competitive binding assay 17723299

Literature References

PubMed DOI Target Context # Activities
17723299 10.1016/j.bmcl.2007.08.003 No relevant target 3
17723299 10.1016/j.bmcl.2007.08.003 Unchecked 1

Data from ChEMBL 36 via Core Engine