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Compound Detail

CHEMBL2402881

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O=C1/C(=C\c2ccccc2)COc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402881
Phase Preclinical
Structure Type MOL
InChI Key TXRPREROCFYGHX-RAXLEYEMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
3.35
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O2
MW 236.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 5.26 5.26 5500.0 1
HL-60
CHEMBL383
 IC50 5.17 5.17 6700.0 1
WM-115
CHEMBL1075611
 IC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 5500.0 nM 5.26 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HL-60 IC50 = 6700.0 nM 5.17 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
WM-115 IC50 = 13500.0 nM 4.87 Cytotoxicity against human WM115 cells after 46 hrs by MTT assay 23756061

Literature References

PubMed DOI Target Context # Activities
23756061 10.1016/j.bmcl.2013.05.044 WM-115 1
23756061 10.1016/j.bmcl.2013.05.044 HL-60 1
23756061 10.1016/j.bmcl.2013.05.044 NALM-6 1
23756061 10.1016/j.bmcl.2013.05.044 No relevant target 1

Data from ChEMBL 36 via Core Engine