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Compound Detail

CHEMBL239310

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CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239310
Phase Preclinical
Structure Type MOL
InChI Key VXHJWTUWKPYDLP-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.65
ALogP
5
HBA
0
HBD
56.1
PSA (Ų)
0.67
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 C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of H+/K+ ATPase in hog gastric mucosa 17975907

Literature References

PubMed DOI Target Context # Activities
17975907 10.1021/jm7010063 Unchecked 1
17975907 10.1021/jm7010063 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine