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Compound Detail

CHEMBL2153001

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COc1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153001
Phase Preclinical
Structure Type MOL
InChI Key VYNSCIVZFYRMMJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.41
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.58
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 C20H15N3O2
MW 329.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.93

Literature References

PubMed DOI Target Context # Activities
23108363 10.1016/j.ejmech.2012.10.003 Unchecked 1
23108363 10.1016/j.ejmech.2012.10.003 Acetylcholinesterase 1
23108363 10.1016/j.ejmech.2012.10.003 Cholinesterase 1
27290691 10.1016/j.bmc.2016.05.066 ADMET 1
27290691 10.1016/j.bmc.2016.05.066 NON-PROTEIN TARGET 1
27290691 10.1016/j.bmc.2016.05.066 MCF7 1

Data from ChEMBL 36 via Core Engine