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Compound Detail

CHEMBL2402876

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Cc1ccc(/C=C2/C(=O)c3ccccc3OC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402876
Phase Preclinical
Structure Type MOL
InChI Key DEBBLGGDMHHGMC-HKWRFOASSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
5.40
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.59
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 C23H18O2
MW 326.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.39 4.39 40900.0 1
NALM-6
CHEMBL614187
 IC50 4.29 4.29 51400.0 1
WM-115
CHEMBL1075611
 IC50 4.22 4.22 60100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 40900.0 nM 4.39 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
NALM-6 IC50 = 51400.0 nM 4.29 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
WM-115 IC50 = 60100.0 nM 4.22 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 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