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Compound Detail

CHEMBL429750

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Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(CC(C)O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429750
Phase Preclinical
Structure Type MOL
InChI Key CRQDJKDWQXTBJT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
3.96
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.65
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 C24H32N4O2
MW 408.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastric gland
CHEMBL613448
 IC50 5.4 5.4 3981.1 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastric gland IC50 = 3981.07 nM 5.4 Inhibition of gastric acid secretion in rabbit gastric gland assessed as accumul... 17962023
Unchecked IC50 = 15848.93 nM 4.8 Inhibition of hog gastric mucosa H/+K+ ATPase 17962023

Literature References

PubMed DOI Target Context # Activities
17962023 10.1016/j.bmc.2007.10.017 No relevant target 2
17962023 10.1016/j.bmc.2007.10.017 Unchecked 1
17962023 10.1016/j.bmc.2007.10.017 Gastric gland 1

Data from ChEMBL 36 via Core Engine