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Compound Detail

CHEMBL392962

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Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392962
Phase Preclinical
Structure Type MOL
InChI Key IGZWCZAEOZUVAM-FXAWDEMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.00
ALogP
5
HBA
1
HBD
67.1
PSA (Ų)
0.76
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 C22H25N3O3
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 125.89 nM 6.9 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