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Compound Detail

CHEMBL4061684

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COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061684
Phase Preclinical
Structure Type MOL
InChI Key FJGKYDZWLUNAIC-QUMQEAAQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
6.00
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO3
MW 423.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.57

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 1
28038323 10.1016/j.ejmech.2016.12.043 BT-549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 PC-3 1
28038323 10.1016/j.ejmech.2016.12.043 DU-145 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1

Data from ChEMBL 36 via Core Engine