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Compound Detail

CHEMBL4099805

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O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1ccc(Br)cc1)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099805
Phase Preclinical
Structure Type MOL
InChI Key NBUCUZBEDOCTJH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.3
MW (Da)
4.06
ALogP
7
HBA
0
HBD
94.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H9BrN2O4S2
MW 485.34
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.75 4.75 18000.0 1
ZR-75-30
CHEMBL1075613
 IC50 4.03 4.03 94000.0 1
A549
CHEMBL392
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
ZR-75-30 IC50 = 94000.0 nM 4.03 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 97000.0 nM 4.01 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine