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Compound Detail

CHEMBL5423587

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COc1ccc(-c2ncnc3c2ncn3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423587
Phase Preclinical
Structure Type MOL
InChI Key PPIVHFSMHCECBV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

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 -0.48

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.97 4.97 10600.0 1
MCF7
CHEMBL387
 IC50 4.71 4.71 19500.0 1
HCT-116
CHEMBL394
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 10600.0 nM 4.97 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 19500.0 nM 4.71 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
HCT-116 IC50 = 39000.0 nM 4.41 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1

Data from ChEMBL 36 via Core Engine