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Compound Detail

CHEMBL4168845

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CC(=O)Oc1c(Br)cc(Br)cc1/C=C(/NC(=O)c1ccccc1)C(=O)NNC(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168845
Phase Preclinical
Structure Type MOL
InChI Key JDJCTHDOBCXXHU-OVCLIPMQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

556.2
MW (Da)
2.77
ALogP
5
HBA
4
HBD
122.5
PSA (Ų)
0.15
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 C19H16Br2N4O4S
MW 556.24
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.77 4.77 16830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 16830.0 nM 4.77 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30025350

Literature References

PubMed DOI Target Context # Activities
30025350 10.1016/j.ejmech.2018.07.003 MCF7 1
30025350 10.1016/j.ejmech.2018.07.003 Unchecked 1

Data from ChEMBL 36 via Core Engine