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Compound Detail

CHEMBL4063664

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O=C(Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)cc1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063664
Phase Preclinical
Structure Type MOL
InChI Key YWLFJCRABOMHAQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

436.2
MW (Da)
5.86
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.54
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 C19H13BrF3N3O
MW 436.23
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.07 5.07 8500.0 1
NALM-6
CHEMBL614187
 IC50 4.77 4.77 17000.0 1
Jurkat
CHEMBL397
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 8500.0 nM 5.07 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594
NALM-6 IC50 = 17000.0 nM 4.77 Cytotoxicity against human NALM6 cells assessed as reduction in cell viability u... 28407594
Jurkat IC50 = 17800.0 nM 4.75 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 Unchecked 5
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

Data from ChEMBL 36 via Core Engine