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

CHEMBL4876801

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
CN1N=C(c2ccccc2)C(c2ccccc2)c2c1c1ccccc1c1nc3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876801
Phase Preclinical
Structure Type MOL
InChI Key WQXQJYIQWPRZGY-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.92
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H22N4
MW 450.55
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.34

Activity Summary

IC50 4 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.98 4.98 10480.0 1
Unchecked
CHEMBL612545
 IC50 4.73 4.73 18550.0 1
KB
CHEMBL398
 IC50 4.71 4.71 19410.0 1
MCF7
CHEMBL387
 IC50 4.66 4.66 22040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 10480.0 nM 4.98 Cytotoxicity against human HepG2 cells assessed as cell viability measured by MT... 33895275
Unchecked IC50 = 18550.0 nM 4.73 Cytotoxicity against human Lu1 cells assessed as cell viability measured by MTT ... 33895275
KB IC50 = 19410.0 nM 4.71 Cytotoxicity against human KB cells assessed as cell viability measured by MTT a... 33895275
MCF7 IC50 = 22040.0 nM 4.66 Cytotoxicity against human MCF7 cells assessed as cell viability measured by MTT... 33895275

Literature References

PubMed DOI Target Context # Activities
33895275 10.1016/j.bmcl.2021.128054 KB 1
33895275 10.1016/j.bmcl.2021.128054 HepG2 1
33895275 10.1016/j.bmcl.2021.128054 Unchecked 1
33895275 10.1016/j.bmcl.2021.128054 MCF7 1
33895275 10.1016/j.bmcl.2021.128054 HEK293 1
33895275 10.1016/j.bmcl.2021.128054 Staphylococcus aureus 1
33895275 10.1016/j.bmcl.2021.128054 Bacillus subtilis 1
33895275 10.1016/j.bmcl.2021.128054 Limosilactobacillus fermentum 1
33895275 10.1016/j.bmcl.2021.128054 Escherichia 1
33895275 10.1016/j.bmcl.2021.128054 Pseudomonas aeruginosa 1
33895275 10.1016/j.bmcl.2021.128054 Salmonella enterica 1
33895275 10.1016/j.bmcl.2021.128054 Candida albicans 1

Data from ChEMBL 36 via Core Engine