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Compound Detail

CHEMBL4072259

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CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072259
Phase Preclinical
Structure Type MOL
InChI Key BYPXTRMEEKIMDI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
4.20
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3O
MW 337.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 4.2 4.2 63200.0 1
HL-60
CHEMBL383
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 63200.0 nM 4.2 Cytotoxicity against human NALM6 cells assessed as reduction in cell viability u... 28407594
HL-60 IC50 = 71000.0 nM 4.15 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594

Literature References

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

Data from ChEMBL 36 via Core Engine