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Compound Detail

CHEMBL5267879

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Nc1nc(-c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2)nc2c1c(=O)oc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267879
Phase Preclinical
Structure Type MOL
InChI Key PATPNVOQXGJEET-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
4.52
ALogP
8
HBA
1
HBD
125.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14BrN3O5S
MW 524.35
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CNE-2
CHEMBL4296409
 IC50 4.96 4.96 11070.0 1
KB
CHEMBL398
 IC50 4.8 4.8 15830.0 1
CAL-27
CHEMBL1075408
 IC50 4.74 4.74 18070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CNE-2 IC50 = 11070.0 nM 4.96 Anticancer activity against human CNE-2 cells assessed as inhibition of cell gro... 28888820
KB IC50 = 15830.0 nM 4.8 Anticancer activity against human KB cells assessed as inhibition of cell growth 28888820
CAL-27 IC50 = 18070.0 nM 4.74 Anticancer activity against human CAL-27 cells assessed as inhibition of cell gr... 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