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Compound Detail

CHEMBL235145

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Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235145
Phase Preclinical
Structure Type MOL
InChI Key CDTUMOAUIVWZCB-OALUTQOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.72
ALogP
5
HBA
2
HBD
69.9
PSA (Ų)
0.75
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 C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 501.19 nM 6.3 Inhibition of H+/K+ ATPase in hog gastric mucosa by competitive binding assay 17723299

Literature References

PubMed DOI Target Context # Activities
17723299 10.1016/j.bmcl.2007.08.003 No relevant target 3
17723299 10.1016/j.bmcl.2007.08.003 Unchecked 1

Data from ChEMBL 36 via Core Engine