Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5619378

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NNc1nc2ccccc2c2nncn12)NC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5619378
Phase Preclinical
Structure Type MOL
InChI Key UNHMLOUAVKPROT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.24
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N7O
MW 325.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.25 5.25 5570.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 7980.0 1
DNA
CHEMBL2311221
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 5570.0 nM 5.25 Antiproliferative activity against human HCT-116 cells 38669910
HepG2 IC50 = 7980.0 nM 5.1 Antiproliferative activity against human HepG2 cells 38669910
DNA IC50 = 42900.0 nM 4.37 Binding affinity to DNA (unknown origin) assessed as DNA intercalation 38669910

Literature References

PubMed DOI Target Context # Activities
38669910 10.1016/j.ejmech.2024.116411 HepG2 1
38669910 10.1016/j.ejmech.2024.116411 HCT-116 1
38669910 10.1016/j.ejmech.2024.116411 DNA 1

Data from ChEMBL 36 via Core Engine