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Compound Detail

CHEMBL4467352

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](OC(=O)CSc5nc6cc(F)ccc6o5)[C@H]3NC(=O)CSc3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467352
Phase Preclinical
Structure Type MOL
InChI Key PKFAFROEQPZPNL-OMSIKKGMSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1074.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H41F2N3O16S3
MW 1074.08

Activity Summary

IC50 9 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.96 4.96 11100.0 1
MCF7
CHEMBL387
 IC50 4.91 4.91 12300.0 1
A549
CHEMBL392
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 11100.0 nM 4.96 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 32084316
MCF7 IC50 = 12300.0 nM 4.91 Anticancer activity against human MCF7 cells assessed as inhibition of cell prol... 32084316
A549 IC50 = 14900.0 nM 4.83 Anticancer activity against human A549 cells assessed as inhibition of cell prol... 32084316

Literature References

PubMed DOI Target Context # Activities
32084316 10.1021/acs.jmedchem.9b01354 HepG2 9
32084316 10.1021/acs.jmedchem.9b01354 L02 9
32084316 10.1021/acs.jmedchem.9b01354 ADMET 3
32084316 10.1021/acs.jmedchem.9b01354 DNA topoisomerase 2-alpha 3
32084316 10.1021/acs.jmedchem.9b01354 MRC5 2
32084316 10.1021/acs.jmedchem.9b01354 HMEC 2
32084316 10.1021/acs.jmedchem.9b01354 Unchecked 2
32084316 10.1021/acs.jmedchem.9b01354 DNA topoisomerase II 2
32084316 10.1021/acs.jmedchem.9b01354 A549 1
32084316 10.1021/acs.jmedchem.9b01354 MCF7 1
32084316 10.1021/acs.jmedchem.9b01354 HeLa 1

Data from ChEMBL 36 via Core Engine