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Compound Detail

CHEMBL2396883

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COc1ccc2c(c1)C=C(C(=O)/C=C/c1c(OC)cc(OC)cc1OC)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396883
Phase Preclinical
Structure Type MOL
InChI Key MYFSRDFRIRENOR-VOTSOKGWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.78
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.68
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 C22H22O6
MW 382.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.03 7.02 93.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 93.0 nM 7.03 Cytotoxicity against human HCT116 cells assessed as cell survival at 5 to 40 uM ... 23719279
HCT-116 IC50 = 96.7 nM 7.01 Cytotoxicity against human HCT116 cells assessed as cell survival at 0.5 to 5 uM... 23719279

Literature References

PubMed DOI Target Context # Activities
23719279 10.1016/j.bmc.2013.04.086 HCT-116 25
23719279 10.1016/j.bmc.2013.04.086 Unchecked 1
23719279 10.1016/j.bmc.2013.04.086 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
23719279 10.1016/j.bmc.2013.04.086 Tyrosine-protein kinase Lck 1
23719279 10.1016/j.bmc.2013.04.086 Vascular endothelial growth factor receptor 2 1
23719279 10.1016/j.bmc.2013.04.086 Interleukin-1 receptor-associated kinase 4 1
23719279 10.1016/j.bmc.2013.04.086 Ephrin type-B receptor 3 1
23719279 10.1016/j.bmc.2013.04.086 Epidermal growth factor receptor 1
23719279 10.1016/j.bmc.2013.04.086 Discoidin domain-containing receptor 2 1
23719279 10.1016/j.bmc.2013.04.086 RAF proto-oncogene serine/threonine-protein kinase 1
23719279 10.1016/j.bmc.2013.04.086 Serine/threonine-protein kinase Chk1 1
23719279 10.1016/j.bmc.2013.04.086 Aurora kinase B 1
23719279 10.1016/j.bmc.2013.04.086 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine