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Compound Detail

CHEMBL4756703

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CO[C@@]1(C)N(C[C@H](O)c2ccccc2)C(=O)c2cc3c4ccccc4n(C)c3c(=O)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756703
Phase Preclinical
Structure Type MOL
InChI Key NSKGPNPTDFLIQO-RDPSFJRHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.96
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.55
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 C24H23N3O4
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.77 4.77 17000.0 1
U-251
CHEMBL615022
 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-87 MG IC50 = 17000.0 nM 4.77 Antiproliferative activities against human U-87 MG cells by SRB assay 32864967
U-251 IC50 = 19000.0 nM 4.72 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