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Compound Detail

CHEMBL4458835

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COc1ccc(-c2ccc(N3CCOCC3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458835
Phase Preclinical
Structure Type MOL
InChI Key GKNKISHNIJVGQQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
1.99
ALogP
5
HBA
0
HBD
47.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O2
MW 271.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.97

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 Huh-7 1
30655216 10.1016/j.bmcl.2018.12.050 Caco-2 1
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-231 1
30655216 10.1016/j.bmcl.2018.12.050 HCT-116 1
30655216 10.1016/j.bmcl.2018.12.050 PC-3 1
30655216 10.1016/j.bmcl.2018.12.050 NCI-H727 1
30655216 10.1016/j.bmcl.2018.12.050 HaCaT 1
30655216 10.1016/j.bmcl.2018.12.050 Fibroblast 1

Data from ChEMBL 36 via Core Engine