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Compound Detail

CHEMBL4762745

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COc1cccc(Cn2c3cc(OC)c(OC)cc3c3cc(C=O)c4c(c32)C=CC(C)(C)O4)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762745
Phase Preclinical
Structure Type MOL
InChI Key DMQGWCSCDMITLY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
5.87
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO5
MW 457.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.72

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.11 4.11 77200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 77200.0 nM 4.11 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 30772606

Literature References

PubMed DOI Target Context # Activities
30772606 10.1016/j.ejmech.2019.02.003 MCF7 1
30772606 10.1016/j.ejmech.2019.02.003 MDA-MB-231 1
30772606 10.1016/j.ejmech.2019.02.003 DU-145 1
30772606 10.1016/j.ejmech.2019.02.003 PC-3 1
30772606 10.1016/j.ejmech.2019.02.003 HepG2 1
30772606 10.1016/j.ejmech.2019.02.003 DLD-1 1
30772606 10.1016/j.ejmech.2019.02.003 A549 1
30772606 10.1016/j.ejmech.2019.02.003 HEK293 1

Data from ChEMBL 36 via Core Engine