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Compound Detail

CHEMBL3196184

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O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3196184
Phase Preclinical
Structure Type MOL
InChI Key PRSFFOOTDHKLRR-SRZZPIQSSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

547.2
MW (Da)
2.70
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17Br2N3O5S
MW 547.23
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.12

Activity Summary

IC50 6 meas. best 5.61
EC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.12 6.12 765.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.93 5.93 1168.0 1
EC9706
CHEMBL4296412
 IC50 5.61 5.61 2440.0 1
Streptococcus
CHEMBL612313
 EC50 5.41 5.41 3910.0 1
SMMC-7721
CHEMBL613831
 IC50 5.14 5.14 7310.0 1
PC-3
CHEMBL390
 IC50 5.01 5.01 9700.0 1
ECa-109 cell line
CHEMBL614668
 IC50 4.99 4.99 10290.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16030.0 1
MGC-803
CHEMBL3706566
 IC50 4.75 4.75 17760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 765.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1168.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
EC9706 IC50 = 2440.0 nM 5.61 Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay 29475156
Streptococcus EC50 = 3910.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
SMMC-7721 IC50 = 7310.0 nM 5.14 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 29475156
PC-3 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29475156
ECa-109 cell line IC50 = 10290.0 nM 4.99 Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay 29475156
MCF7 IC50 = 16030.0 nM 4.79 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29475156
MGC-803 IC50 = 17760.0 nM 4.75 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29475156

Literature References

PubMed DOI Target Context # Activities
29475156 10.1016/j.ejmech.2018.02.033 SMMC-7721 1
29475156 10.1016/j.ejmech.2018.02.033 EC9706 1
29475156 10.1016/j.ejmech.2018.02.033 ECa-109 cell line 1
29475156 10.1016/j.ejmech.2018.02.033 MGC-803 1
29475156 10.1016/j.ejmech.2018.02.033 MCF7 1
29475156 10.1016/j.ejmech.2018.02.033 PC-3 1

Data from ChEMBL 36 via Core Engine