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Compound Detail

CHEMBL4846227

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COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846227
Phase Preclinical
Structure Type MOL
InChI Key WROGPTDRCPDBDQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.0
MW (Da)
4.85
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClN3O3
MW 475.98
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.01 5.01 9720.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 9720.0 nM 5.01 Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc... 34506134
MCF7 IC50 = 15270.0 nM 4.82 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