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Compound Detail

CHEMBL241005

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CCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241005
Phase Preclinical
Structure Type MOL
InChI Key GHSMZYWNEZNJJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
5.67
ALogP
5
HBA
1
HBD
64.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O3
MW 441.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastric gland
CHEMBL613448
 IC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastric gland IC50 = 199.53 nM 6.7 Inhibition of acid secretion in rabbit intact gastric glands assessed as [14C]di... 17975907

Literature References

PubMed DOI Target Context # Activities
17975907 10.1021/jm7010063 No relevant target 2
17975907 10.1021/jm7010063 Unchecked 1
17975907 10.1021/jm7010063 Gastric gland 1
17975907 10.1021/jm7010063 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine