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Compound Detail

CHEMBL199594

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COc1ccc(/C=C(/CN2CCCC[C@H]2C)c2ccc(O)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199594
Phase Preclinical
Structure Type MOL
InChI Key QTJQUKYSKDRPQH-LCJWNIEWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.82
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO3
MW 367.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.28

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