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

CHEMBL3330761

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
Cc1nnc2c3ccccc3c(N3CCCC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330761
Phase Preclinical
Structure Type MOL
InChI Key GHQQTQQTYQJHAK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.19
ALogP
5
HBA
0
HBD
46.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5
MW 253.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.12 4.12 76700.0 1
MGC-803
CHEMBL3706566
 IC50 4.04 4.04 92100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 76700.0 nM 4.12 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 25086915
MGC-803 IC50 = 92100.0 nM 4.04 Anticancer activity against human MGC803 cells assessed as inhibition of cell pr... 25086915

Literature References

PubMed DOI Target Context # Activities
25086915 10.1016/j.ejmech.2014.07.031 HeLa 1
25086915 10.1016/j.ejmech.2014.07.031 NON-PROTEIN TARGET 1
25086915 10.1016/j.ejmech.2014.07.031 MGC-803 1
25086915 10.1016/j.ejmech.2014.07.031 MCF7 1

Data from ChEMBL 36 via Core Engine