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Compound Detail

CHEMBL2402885

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

Basic Information

ChEMBL ID CHEMBL2402885
Phase Preclinical
Structure Type MOL
InChI Key QAGLESKETFQHKI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.52
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.70
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 C16H11FO2
MW 254.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.25

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 5.09 5.09 8200.0 1
HL-60
CHEMBL383
 IC50 4.72 4.72 19100.0 1
WM-115
CHEMBL1075611
 IC50 4.27 4.27 53200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 8200.0 nM 5.09 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HL-60 IC50 = 19100.0 nM 4.72 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
WM-115 IC50 = 53200.0 nM 4.27 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