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Compound Detail

CHEMBL498279

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

Basic Information

ChEMBL ID CHEMBL498279
Phase Preclinical
Structure Type MOL
InChI Key VWDYNTDMLRLDHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.51
ALogP
6
HBA
2
HBD
71.6
PSA (Ų)
0.55
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 C23H24N4O2
MW 388.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3981.07 nM 5.4 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