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Compound Detail

CHEMBL4862092

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CN1N=C(c2ccc3ccccc3c2)C(c2ccc3ccccc3c2)c2c1c1ccccc1c1nc3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862092
Phase Preclinical
Structure Type MOL
InChI Key FURVDZSKARSCKR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
9.23
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H26N4
MW 550.67
Aromatic Rings 8
Heavy Atoms 43
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.09 4.09 81420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 81420.0 nM 4.09 Cytotoxicity against human HepG2 cells assessed as cell viability measured by MT... 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