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Compound Detail

CHEMBL238895

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CC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238895
Phase Preclinical
Structure Type MOL
InChI Key DWRHTOHMXSRYOO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.62
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O3
MW 401.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 630.96 nM 6.2 Inhibition of H+/K+ ATPase in hog gastric mucosa 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