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Compound Detail

CHEMBL397104

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COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397104
Phase Preclinical
Structure Type MOL
InChI Key MDTRFOXHEPEVAB-JXMROGBWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.12
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO5
MW 411.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.51

Activity Summary

IC50 3 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.01 5.01 9700.0 1
HCT-116
CHEMBL394
 IC50 4.8 4.8 16000.0 1
MCF7
CHEMBL387
 IC50 4.59 4.59 25500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 9700.0 nM 5.01 Antiproliferative activity against human CCL186 cells 17804245
HCT-116 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HCT116 cells 17804245
MCF7 IC50 = 25500.0 nM 4.59 Antiproliferative activity against human MCF7 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine