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Compound Detail

CHEMBL5287188

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COc1cc(NC(=S)NNC(=O)c2cc(Br)c(Br)n2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287188
Phase Preclinical
Structure Type MOL
InChI Key VBUNYHIMTDBQTN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.2
MW (Da)
3.21
ALogP
6
HBA
3
HBD
85.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18Br2N4O4S
MW 522.22
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.14

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