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Compound Detail

CHEMBL4462284

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O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNC(=S)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462284
Phase Preclinical
Structure Type MOL
InChI Key XOCORAKOJNJNNN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.01
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O2S
MW 443.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.0 8.0 10.0 1
Ehrlich
CHEMBL614641
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 10.0 nM 8.0 Cytotoxicity against human HepG2 cells incubated for 48 hrs by sulforhodamine B ... 31401008
Ehrlich IC50 = 20.0 nM 7.7 Antitumor activity against mouse EAC cells implanted in Swiss albino mouse asses... 31401008

Literature References

PubMed DOI Target Context # Activities
31401008 10.1016/j.bmc.2019.07.050 Ehrlich 1
31401008 10.1016/j.bmc.2019.07.050 HepG2 1
33129590 10.1016/j.ejmech.2020.112946 HepG2 1

Data from ChEMBL 36 via Core Engine