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Compound Detail

CHEMBL2205172

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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C(N)=S)n2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205172
Phase Preclinical
Structure Type MOL
InChI Key DUXNRXKYPKOEJD-FCXRPNKRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.74
ALogP
7
HBA
3
HBD
102.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4S
MW 423.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.10

Activity Summary

IC50 3 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.75 12500.0 2
HepG2
CHEMBL395
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 12500.0 nM 4.9 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 26810315
NON-PROTEIN TARGET IC50 = 12500.0 nM 4.9 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 26810315
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Cytotoxicity against human QG56 cells assessed as cell viability after 48 hrs by... 26810315

Literature References

PubMed DOI Target Context # Activities
26810315 10.1016/j.bmcl.2015.12.013 No relevant target 12
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus flavus 2
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus fumigatus 2
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus niger 2
26810315 10.1016/j.bmcl.2015.12.013 NON-PROTEIN TARGET 2
22683240 10.1016/j.ejmech.2012.05.020 ADMET 1
22683240 10.1016/j.ejmech.2012.05.020 Providencia rettgeri 1
22683240 10.1016/j.ejmech.2012.05.020 Bacillus cereus 1
22683240 10.1016/j.ejmech.2012.05.020 Escherichia coli 1
22683240 10.1016/j.ejmech.2012.05.020 Pseudomonas aeruginosa 1
22683240 10.1016/j.ejmech.2012.05.020 Salmonella typhi 1
22683240 10.1016/j.ejmech.2012.05.020 Staphylococcus aureus 1
26810315 10.1016/j.bmcl.2015.12.013 HepG2 1

Data from ChEMBL 36 via Core Engine