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Compound Detail

CHEMBL495999

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Cc1cccc(CNc2cc(-n3ccccc3=O)cn3c(C)c(C)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495999
Phase Preclinical
Structure Type MOL
InChI Key ZLFGMTXYTICDKB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.02
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.60
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 C22H22N4O
MW 358.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19952.62 nM 4.7 Inhibition of H+/K+ ATPase 19467868

Literature References

PubMed DOI Target Context # Activities
19467868 10.1016/j.bmcl.2009.04.127 Cytochrome P450 3A4 2
19467868 10.1016/j.bmcl.2009.04.127 Cytochrome P450 2C9 1
19467868 10.1016/j.bmcl.2009.04.127 Rattus norvegicus 1
19467868 10.1016/j.bmcl.2009.04.127 Unchecked 1
19467868 10.1016/j.bmcl.2009.04.127 No relevant target 1

Data from ChEMBL 36 via Core Engine