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Compound Detail

CHEMBL520572

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CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CCC1(CCc3ccccc31)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520572
Phase Preclinical
Structure Type MOL
InChI Key ZQGTXFLHDNNUMW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.75
ALogP
5
HBA
0
HBD
56.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O3
MW 391.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.5 199.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 199.53 nM 6.7 Inhibition of H+/K+ ATPase in New Zealand rabbit gastric gland assessed as 14C]-... 19026549
Unchecked IC50 = 501.19 nM 6.3 Inhibition of H+/K+ ATPase in hog gastric mucosa by malachite green assay 19026549

Literature References

PubMed DOI Target Context # Activities
19026549 10.1016/j.bmc.2008.10.055 Unchecked 2
19026549 10.1016/j.bmc.2008.10.055 No relevant target 2

Data from ChEMBL 36 via Core Engine