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Compound Detail

CHEMBL2402872

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O=C1/C(=C/c2ccccc2)C(c2ccccc2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402872
Phase Preclinical
Structure Type MOL
InChI Key HLGKTNUAJOFUMY-CYVLTUHYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.09
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O2
MW 312.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 4.53 4.53 29500.0 1
HL-60
CHEMBL383
 IC50 4.48 4.48 33300.0 1
WM-115
CHEMBL1075611
 IC50 4.23 4.23 59400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 29500.0 nM 4.53 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HL-60 IC50 = 33300.0 nM 4.48 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
WM-115 IC50 = 59400.0 nM 4.23 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