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Compound Detail

CHEMBL256174

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Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256174
Phase Preclinical
Structure Type MOL
InChI Key BOORBPQCSBRNPA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.29
ALogP
4
HBA
3
HBD
81.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O2
MW 366.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 2 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
Gastric gland
CHEMBL613448
 IC50 4.2 4.2 63095.7 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 hog gastric mucosa H/+K+ ATPase 17962023
Gastric gland IC50 = 63095.73 nM 4.2 Inhibition of gastric acid secretion in rabbit gastric gland assessed as accumul... 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