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Compound Detail

CHEMBL4088175

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O=C(Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088175
Phase Preclinical
Structure Type MOL
InChI Key OBSGOJNOVSEANC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.2
MW (Da)
6.46
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14BrF3N2O
MW 435.24
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 5.22 5.22 6000.0 1
HL-60
CHEMBL383
 IC50 4.93 4.93 11800.0 1
Jurkat
CHEMBL397
 IC50 4.47 4.47 33800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 6000.0 nM 5.22 Cytotoxicity against human NALM6 cells assessed as reduction in cell viability u... 28407594
HL-60 IC50 = 11800.0 nM 4.93 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594
Jurkat IC50 = 33800.0 nM 4.47 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 28407594

Literature References

PubMed DOI Target Context # Activities
28407594 10.1016/j.ejmech.2017.03.078 NALM-6 18
28407594 10.1016/j.ejmech.2017.03.078 HL-60 3
28407594 10.1016/j.ejmech.2017.03.078 Jurkat 1
28407594 10.1016/j.ejmech.2017.03.078 PBMC 1
28407594 10.1016/j.ejmech.2017.03.078 Unchecked 1

Data from ChEMBL 36 via Core Engine