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Compound Detail

CHEMBL464435

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

Basic Information

ChEMBL ID CHEMBL464435
Phase Preclinical
Structure Type MOL
InChI Key SIFKPHFFNJDVRT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.48
ALogP
4
HBA
1
HBD
55.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O2
MW 361.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.6 6.4 251.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 251.19 nM 6.6 Inhibition of H+/K+ ATPase in New Zealand rabbit gastric gland assessed as 14C]-... 19026549
Unchecked IC50 = 630.96 nM 6.2 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