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

CHEMBL3347589

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
CC(c1ccccc1)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347589
Phase Preclinical
Structure Type MOL
InChI Key GZCQCNVEPFDKOI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
6.00
ALogP
0
HBA
2
HBD
31.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2
MW 336.44
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.4 5.4 4000.0 1
HeLa
CHEMBL399
 IC50 5.38 5.38 4200.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4000.0 nM 5.4 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
HeLa IC50 = 4200.0 nM 5.38 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... -
A549 IC50 = 8500.0 nM 5.07 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20098H MCF7 1
- 10.1039/C2MD20098H HeLa 1
- 10.1039/C2MD20098H A549 1

Data from ChEMBL 36 via Core Engine