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Compound Detail

CHEMBL4789230

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Cn1c2ccccc2c2cc(C(=O)NCCc3ccccc3)[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789230
Phase Preclinical
Structure Type MOL
InChI Key BHVGVCZSTYUCEH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.99
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O2
MW 345.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.96 4.96 11000.0 1
U-251
CHEMBL615022
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 11000.0 nM 4.96 Antiproliferative activities against human U-87 MG cells by SRB assay 32864967
U-251 IC50 = 13000.0 nM 4.89 Antiproliferative activities against human U-251 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