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Compound Detail

CHEMBL4782255

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Cn1c2ccccc2c2cc3n(c(=O)c21)[C@@](C)(O)N(CCc1ccccc1)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782255
Phase Preclinical
Structure Type MOL
InChI Key BBYUAJFKLXJSQH-QHCPKHFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
2.81
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O3
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166
A549 IC50 = 21200.0 nM 4.67 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 2
33691166 10.1016/j.bmcl.2021.127915 A549 2
32864967 10.1021/acs.jnatprod.0c00588 U-251 1
32864967 10.1021/acs.jnatprod.0c00588 U-87 MG 1
32864967 10.1021/acs.jnatprod.0c00588 Candida albicans 1
32864967 10.1021/acs.jnatprod.0c00588 Escherichia coli 1
32864967 10.1021/acs.jnatprod.0c00588 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine