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Compound Detail

CHEMBL4529498

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COc1ccc(N(C)c2cc(C)nc3ccccc23)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529498
Phase Preclinical
Structure Type MOL
InChI Key DDTXQZRMFWJWBD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.30
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.0 8.88 1.0 2
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1.0 nM 9.0 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37804769
HCT-116 IC50 = 1.73 nM 8.76 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
Unchecked IC50 = 900.0 nM 6.05 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