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Compound Detail

CHEMBL4078881

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CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078881
Phase Preclinical
Structure Type MOL
InChI Key YEGKCGAQTFHBFU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
4.85
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.76
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 C17H17ClF3N3O
MW 371.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.12

Activity Summary

IC50 2 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.08 4.08 84100.0 1
Jurkat
CHEMBL397
 IC50 4.05 4.05 88400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 84100.0 nM 4.08 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594
Jurkat IC50 = 88400.0 nM 4.05 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 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