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Compound Detail

CHEMBL5274188

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O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)c(Br)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274188
Phase Preclinical
Structure Type MOL
InChI Key GWMXZICXDPPHIP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.1
MW (Da)
3.08
ALogP
4
HBA
4
HBD
112.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9Br2N5O3S
MW 463.11
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
WRL68
CHEMBL612587
 IC50 7.52 7.52 30.0 1
Caco-2
CHEMBL614058
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30.0 nM 7.52 Cytotoxicity against human MCF7 cells by MTT assay 36496202
WRL68 IC50 = 30.0 nM 7.52 Cytotoxicity against human WRL68 cells by MTT assay 36496202
Caco-2 IC50 = 30.0 nM 7.52 Cytotoxicity against human Caco-2 cells by MTT assay 36496202

Literature References

PubMed DOI Target Context # Activities
36496202 10.1016/j.bmcl.2022.129102 MCF7 1
36496202 10.1016/j.bmcl.2022.129102 WRL68 1
36496202 10.1016/j.bmcl.2022.129102 Caco-2 1

Data from ChEMBL 36 via Core Engine