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Compound Detail

CHEMBL4848626

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O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848626
Phase Preclinical
Structure Type MOL
InChI Key DGFRYCJCXLSQKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

524.9
MW (Da)
5.60
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23BrClN3O2
MW 524.85
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.19 5.19 6470.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 10860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 6470.0 nM 5.19 Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc... 34506134
MCF7 IC50 = 10860.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 34506134

Literature References

PubMed DOI Target Context # Activities
34506134 10.1021/acs.jmedchem.1c00569 HT-1080 2
34506134 10.1021/acs.jmedchem.1c00569 4T1 1
34506134 10.1021/acs.jmedchem.1c00569 MCF7 1
34506134 10.1021/acs.jmedchem.1c00569 Unchecked 1
34506134 10.1021/acs.jmedchem.1c00569 Phospholipid hydroperoxide glutathione peroxidase GPX4 1

Data from ChEMBL 36 via Core Engine