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Compound Detail

CHEMBL4162755

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CC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2)N(c2ccccc2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162755
Phase Preclinical
Structure Type MOL
InChI Key GRGHBYJZVPBYCU-BKUYFWCQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

555.2
MW (Da)
5.48
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17Br2N3O3
MW 555.23
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.71 4.71 19420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 19420.0 nM 4.71 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