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Compound Detail

CHEMBL3613075

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COc1cccc(OC)c1C(=O)/C=C/c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613075
Phase Preclinical
Structure Type MOL
InChI Key OGJQMNRBIMMIQX-CMDGGOBGSA-N
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.19
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.27

Activity Summary

EC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 EC50 6.0 6.0 1000.0 2
ADMET
CHEMBL612558
 EC50 6.0 6.0 1000.0 1
MCF10
CHEMBL613878
 EC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 38.5 mL.min-1.g-1 Homo sapiens
CL 237.9 mL.min-1.g-1 Rattus norvegicus
CL 868.6 mL.min-1.g-1 Rattus norvegicus
T1/2 4.0 hr -
T1/2 4.0 hr -
T1/2 1.0 hr -
T1/2 0.3667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 EC50 = 1000.0 nM 6.0 Cytotoxicity against human MDA-MB-231 cells expressing GFP-Luc assessed as reduc... 26204510
MDA-MB-231 EC50 = 1000.0 nM 6.0 Cytotoxicity against human MDA-MB-231 cells expressing GFP assessed as reduction... 26204510
MCF10 EC50 = 1000.0 nM 6.0 Cytotoxicity against human MCF10 cells assessed as reduction of mitochondrial ac... 26204510
ADMET EC50 = 1000.0 nM 6.0 Cytotoxicity against human MCF7/6 cells assessed as reduction of mitochondrial a... 26204510

Literature References

PubMed DOI Target Context # Activities
26204510 10.1016/j.ejmech.2015.06.029 No relevant target 5
26204510 10.1016/j.ejmech.2015.06.029 ADMET 4
26204510 10.1016/j.ejmech.2015.06.029 HepG2 4
26204510 10.1016/j.ejmech.2015.06.029 Caco-2 4
26204510 10.1016/j.ejmech.2015.06.029 Voltage-gated inwardly rectifying potassium channel KCNH2 3
26204510 10.1016/j.ejmech.2015.06.029 NON-PROTEIN TARGET 2
26204510 10.1016/j.ejmech.2015.06.029 Plasma 2
26204510 10.1016/j.ejmech.2015.06.029 MDA-MB-231 2
26204510 10.1016/j.ejmech.2015.06.029 Liver 2
26204510 10.1016/j.ejmech.2015.06.029 Vascular endothelial growth factor receptor 2 1
26204510 10.1016/j.ejmech.2015.06.029 Tubulin 1
26204510 10.1016/j.ejmech.2015.06.029 Unchecked 1
26204510 10.1016/j.ejmech.2015.06.029 Liver microsome 1
26204510 10.1016/j.ejmech.2015.06.029 Cytochrome P450 3A4 1
26204510 10.1016/j.ejmech.2015.06.029 Cytochrome P450 2D6 1
26204510 10.1016/j.ejmech.2015.06.029 Cytochrome P450 1A2 1
26204510 10.1016/j.ejmech.2015.06.029 MCF10 1
26204510 10.1016/j.ejmech.2015.06.029 Blood 1

Data from ChEMBL 36 via Core Engine