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Compound Detail

CHEMBL5270093

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Nc1nc(-c2cccc(OS(=O)(=O)c3ccc(Cl)s3)c2)nc2c1c(=O)oc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270093
Phase Preclinical
Structure Type MOL
InChI Key WGYRRLGUHWDHBU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.9
MW (Da)
4.47
ALogP
9
HBA
1
HBD
125.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12ClN3O5S2
MW 485.93
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-27
CHEMBL1075408
 IC50 4.95 4.95 11250.0 1
CNE-2
CHEMBL4296409
 IC50 4.84 4.84 14580.0 1
KB
CHEMBL398
 IC50 4.68 4.68 20860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-27 IC50 = 11250.0 nM 4.95 Anticancer activity against human CAL-27 cells assessed as inhibition of cell gr... 28888820
CNE-2 IC50 = 14580.0 nM 4.84 Anticancer activity against human CNE-2 cells assessed as inhibition of cell gro... 28888820
KB IC50 = 20860.0 nM 4.68 Anticancer activity against human KB cells assessed as inhibition of cell growth 28888820

Literature References

PubMed DOI Target Context # Activities
28888820 10.1016/j.bmcl.2017.08.044 CNE-2 1
28888820 10.1016/j.bmcl.2017.08.044 KB 1
28888820 10.1016/j.bmcl.2017.08.044 CAL-27 1

Data from ChEMBL 36 via Core Engine