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Compound Detail

CHEMBL4438822

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438822
Phase Preclinical
Structure Type MOL
InChI Key OYXBGFFEVKUQMS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
6.35
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.48
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 C21H13F6NO2
MW 425.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.07 6.07 860.0 1
HL-60
CHEMBL383
 IC50 5.94 5.94 1140.0 1
Jurkat
CHEMBL397
 IC50 5.91 5.91 1240.0 1
NALM-6
CHEMBL614187
 IC50 5.8 5.8 1580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 860.0 nM 6.07 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
HL-60 IC50 = 1140.0 nM 5.94 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
Jurkat IC50 = 1240.0 nM 5.91 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 1580.0 nM 5.8 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