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Compound Detail

CHEMBL488539

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Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(Cl)c(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488539
Phase Preclinical
Structure Type MOL
InChI Key LPDVQMUZUBVUOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
4.68
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN4O
MW 392.89
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 794.33 nM 6.1 Inhibition of H+/K+ ATPase 19467868

Literature References

PubMed DOI Target Context # Activities
19467868 10.1016/j.bmcl.2009.04.127 Rattus norvegicus 1
19467868 10.1016/j.bmcl.2009.04.127 Unchecked 1

Data from ChEMBL 36 via Core Engine