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Compound Detail

CHEMBL1766616

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O=c1c(Cc2ccc(O)cc2)coc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766616
Phase Preclinical
Structure Type MOL
InChI Key KLKCFFAFJPRIBA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.09
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O3
MW 252.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.33 4.33 46700.0 1
NALM-6
CHEMBL614187
 IC50 4.3 4.3 49800.0 1
WM-115
CHEMBL1075611
 IC50 4.24 4.24 57200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 46700.0 nM 4.33 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
NALM-6 IC50 = 49800.0 nM 4.3 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
WM-115 IC50 = 57200.0 nM 4.24 Cytotoxicity against human WM115 cells after 46 hrs by MTT assay 23756061

Literature References

PubMed DOI Target Context # Activities
21405131 10.1021/jm1013709 Amine oxidase [flavin-containing] B 1
21405131 10.1021/jm1013709 Amine oxidase [flavin-containing] A 1
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