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Compound Detail

CHEMBL239476

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COc1ccccc1/C=C/C(=O)c1c(OC)cc(OC)c(C2CCN(C)CC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239476
Phase Preclinical
Structure Type MOL
InChI Key NYSLRMFFWXHVJL-MDZDMXLPSA-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 0.39

Activity Summary

IC50 3 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.18 5.18 6600.0 1
MCF7
CHEMBL387
 IC50 5.0 5.0 10100.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 6600.0 nM 5.18 Antiproliferative activity against human CCL186 cells 17804245
MCF7 IC50 = 10100.0 nM 5.0 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human HCT116 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