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Compound Detail

CHEMBL4549014

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CN(c1ccc2c(c1)c1ccccc1n2C)c1cc(C#N)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549014
Phase Preclinical
Structure Type MOL
InChI Key RDPGKKTVZXXDSM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
5.52
ALogP
4
HBA
0
HBD
44.9
PSA (Ų)
0.42
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 C24H18N4
MW 362.44
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.92 7.92 12.0 2
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 12.0 nM 7.92 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
HCT-116 IC50 = 12.0 nM 7.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37804769
Unchecked IC50 = 1400.0 nM 5.85 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