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Compound Detail

CHEMBL4636420

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COc1ccc2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#C/C=C\C#C[C@H]2O)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636420
Phase Preclinical
Structure Type MOL
InChI Key DJOMZYYFFHCVSQ-UBZKRVARSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
0.96
ALogP
9
HBA
5
HBD
148.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H19NO8
MW 485.45
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 2.11

Activity Summary

IC50 6 meas. best 10.7
EC50 5 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.7 10.7 0.0 1
A549
CHEMBL392
 IC50 10.4 10.4 0.0 1
Jurkat
CHEMBL397
 IC50 10.3 10.3 0.1 1
NCM460
CHEMBL4483264
 IC50 9.7 9.7 0.2 1
HUVEC
CHEMBL613979
 IC50 9.7 9.7 0.2 1
Caco-2
CHEMBL614058
 IC50 9.4 9.4 0.4 1
SF-295
CHEMBL614908
 EC50 9.35 9.35 0.5 1
SK-MEL-5
CHEMBL614922
 EC50 9.13 9.13 0.7 1
MDA-MB-231
CHEMBL400
 EC50 8.96 8.96 1.1 1
NCI-H226
CHEMBL614740
 EC50 8.38 8.38 4.2 1
Supercoiled DNA
CHEMBL4649925
 EC50 7.41 7.41 38.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.02 nM 10.7 Cytotoxicity against human KPL-4 cells incubated for 72 hrs by CCK-8 assay 38483132
A549 IC50 = 0.04 nM 10.4 Cytotoxicity against human A549 cells incubated for 72 hrs by CCK-8 assay 38483132
Jurkat IC50 = 0.05 nM 10.3 Cytotoxicity against human Jurkat cells incubated for 72 hrs by CCK-8 assay 38483132
NCM460 IC50 = 0.2 nM 9.7 Cytotoxicity against human NCM460 cells incubated for 72 hrs by CCK-8 assay 38483132
HUVEC IC50 = 0.2 nM 9.7 Cytotoxicity against human HUVEC cells incubated for 72 hrs by CCK-8 assay 38483132
Caco-2 IC50 = 0.4 nM 9.4 Cytotoxicity against human Caco-2 cells incubated for 72 hrs by CCK-8 assay 38483132
SF-295 EC50 = 0.45 nM 9.35 Cytotoxicity against human SF295 cells assessed as reduction in cell viability m... 32658465
SK-MEL-5 EC50 = 0.74 nM 9.13 Cytotoxicity against human SK-MEL-5 cells assessed as reduction in cell viabilit... 32658465
MDA-MB-231 EC50 = 1.1 nM 8.96 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 32658465
NCI-H226 EC50 = 4.2 nM 8.38 Cytotoxicity against human NCI-H226 cells assessed as reduction in cell viabilit... 32658465
Supercoiled DNA EC50 = 38.9 nM 7.41 Induction of supercoiled pBR322 DNA (unknown origin) cleavage assessed as relaxa... 38483132

Literature References

PubMed DOI Target Context # Activities
38483132 10.1021/acs.jmedchem.3c02049 Supercoiled DNA 15
38483132 10.1021/acs.jmedchem.3c02049 Calf thymus DNA 5
32658465 10.1021/acs.jmedchem.0c00799 SF-295 1
32658465 10.1021/acs.jmedchem.0c00799 SK-MEL-5 1
32658465 10.1021/acs.jmedchem.0c00799 MDA-MB-231 1
32658465 10.1021/acs.jmedchem.0c00799 NCI-H226 1
32658465 10.1021/acs.jmedchem.0c00799 DNA 1
38483132 10.1021/acs.jmedchem.3c02049 Jurkat 1
38483132 10.1021/acs.jmedchem.3c02049 A549 1
38483132 10.1021/acs.jmedchem.3c02049 Caco-2 1
38483132 10.1021/acs.jmedchem.3c02049 Unchecked 1
38483132 10.1021/acs.jmedchem.3c02049 NCM460 1
38483132 10.1021/acs.jmedchem.3c02049 HUVEC 1
38483132 10.1021/acs.jmedchem.3c02049 ADMET 1
38483132 10.1021/acs.jmedchem.3c02049 DNA 1

Data from ChEMBL 36 via Core Engine