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Compound Detail

CHEMBL4090561

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O=C(Nc1cc(C(F)(F)F)ccc1Nc1ccc(Br)cc1)c1cccnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090561
Phase Preclinical
Structure Type MOL
InChI Key RTLBSUMGBBSQQW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
6.51
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.43
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 C19H12BrClF3N3O
MW 470.68
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.85 4.85 14200.0 1
Jurkat
CHEMBL397
 IC50 4.69 4.69 20600.0 1
NALM-6
CHEMBL614187
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 14200.0 nM 4.85 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594
Jurkat IC50 = 20600.0 nM 4.69 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 28407594
NALM-6 IC50 = 35700.0 nM 4.45 Cytotoxicity against human NALM6 cells assessed as reduction in cell viability u... 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

Data from ChEMBL 36 via Core Engine