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Compound Detail

CHEMBL4456314

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O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Br)c(-c2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456314
Phase Preclinical
Structure Type MOL
InChI Key FUKXBWQJZOSEAO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.2
MW (Da)
6.09
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13BrF3NO2
MW 436.23
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.4 6.4 400.0 1
HL-60
CHEMBL383
 IC50 6.27 6.27 540.0 1
Jurkat
CHEMBL397
 IC50 6.13 6.13 740.0 1
NALM-6
CHEMBL614187
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 400.0 nM 6.4 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
HL-60 IC50 = 540.0 nM 6.27 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
Jurkat IC50 = 740.0 nM 6.13 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 1000.0 nM 6.0 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1

Data from ChEMBL 36 via Core Engine