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Compound Detail

CHEMBL4784386

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CC(=O)NC[C@H](OC(=O)c1cc2c3ccccc3n(C)c2c(=O)[nH]1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784386
Phase Preclinical
Structure Type MOL
InChI Key DPGAFACESYVFJH-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.05
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4
MW 403.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 4.82 4.82 15000.0 1
U-87 MG
CHEMBL614247
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 15000.0 nM 4.82 Antiproliferative activities against human U-251 cells by SRB assay 32864967
U-87 MG IC50 = 19000.0 nM 4.72 Antiproliferative activities against human U-87 MG cells by SRB assay 32864967

Literature References

PubMed DOI Target Context # Activities
32864967 10.1021/acs.jnatprod.0c00588 Candida albicans 1
32864967 10.1021/acs.jnatprod.0c00588 Escherichia coli 1
32864967 10.1021/acs.jnatprod.0c00588 U-251 1
32864967 10.1021/acs.jnatprod.0c00588 Staphylococcus aureus 1
32864967 10.1021/acs.jnatprod.0c00588 U-87 MG 1

Data from ChEMBL 36 via Core Engine