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Compound Detail

CHEMBL255781

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Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255781
Phase Preclinical
Structure Type MOL
InChI Key YIAUIFMFDYMHGX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.63
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O
MW 440.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastric gland
CHEMBL613448
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastric gland IC50 = 1000.0 nM 6.0 Inhibition of gastric acid secretion in rabbit gastric gland assessed as accumul... 17962023
Unchecked IC50 = 7943.28 nM 5.1 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