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Compound Detail

CHEMBL4439828

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CN(c1ccc2c(ccn2C)c1)c1cc(C(F)(F)F)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439828
Phase Preclinical
Structure Type MOL
InChI Key HIHMOXMANJKETQ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
5.51
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F3N3
MW 355.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.52 8.5 3.0 2
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3.0 nM 8.52 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37804769
HCT-116 IC50 = 3.28 nM 8.48 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of sheep brain tubulin polymerization in presence of GTP by DAPI base... 30818177

Literature References

PubMed DOI Target Context # Activities
30818177 10.1016/j.ejmech.2019.02.038 HCT-116 1
30818177 10.1016/j.ejmech.2019.02.038 Unchecked 1
37804769 10.1016/j.ejmech.2023.115844 HCT-116 1

Data from ChEMBL 36 via Core Engine