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Compound Detail

CHEMBL2402880

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O=C1/C(=C/c2ccc(Br)cc2)C(c2ccccc2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402880
Phase Preclinical
Structure Type MOL
InChI Key BOYUWRVHTCLLJC-RGEXLXHISA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
5.85
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.51
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 C22H15BrO2
MW 391.26
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.24 5.24 5700.0 1
NALM-6
CHEMBL614187
 IC50 5.16 5.16 6900.0 1
HUVEC
CHEMBL613979
 IC50 5.14 5.14 7230.0 1
WM-115
CHEMBL1075611
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
NALM-6 IC50 = 6900.0 nM 5.16 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HUVEC IC50 = 7230.0 nM 5.14 Cytotoxicity against HUVEC after 46 hrs by MTT assay 23756061
WM-115 IC50 = 25900.0 nM 4.59 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 HUVEC 1
23756061 10.1016/j.bmcl.2013.05.044 NALM-6 1
23756061 10.1016/j.bmcl.2013.05.044 HL-60 1
23756061 10.1016/j.bmcl.2013.05.044 No relevant target 1

Data from ChEMBL 36 via Core Engine