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Compound Detail

CHEMBL199292

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COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)CN2CCCC[C@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199292
Phase Preclinical
Structure Type MOL
InChI Key AEFWBVCUQVUPMF-AFDUHFSSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
5.13
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO3
MW 381.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.52

Literature References

PubMed DOI Target Context # Activities
16236503 10.1016/j.bmcl.2005.09.032 Rattus norvegicus 4
16236503 10.1016/j.bmcl.2005.09.032 HepG2 1
16236503 10.1016/j.bmcl.2005.09.032 CTLL 1
16236503 10.1016/j.bmcl.2005.09.032 MCF7 1
16236503 10.1016/j.bmcl.2005.09.032 MES-SA/Dx5 1
16236503 10.1016/j.bmcl.2005.09.032 MES-SA 1
16236503 10.1016/j.bmcl.2005.09.032 Daudi 1
16236503 10.1016/j.bmcl.2005.09.032 Ramos 1
16236503 10.1016/j.bmcl.2005.09.032 BUD-8 1
16236503 10.1016/j.bmcl.2005.09.032 HEK293 1
16236503 10.1016/j.bmcl.2005.09.032 TF-1 1
16236503 10.1016/j.bmcl.2005.09.032 PA-1 1
16236503 10.1016/j.bmcl.2005.09.032 HT-1376 1
16236503 10.1016/j.bmcl.2005.09.032 HCT-15 1
16236503 10.1016/j.bmcl.2005.09.032 A549 1
16236503 10.1016/j.bmcl.2005.09.032 A-375 1
16236503 10.1016/j.bmcl.2005.09.032 A-431 1
16236503 10.1016/j.bmcl.2005.09.032 KHOS/NP 1
16236503 10.1016/j.bmcl.2005.09.032 MAT-Ly-Lu 1
16236503 10.1016/j.bmcl.2005.09.032 BT-20 1

Data from ChEMBL 36 via Core Engine