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Compound Detail

CHEMBL5407380

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CC(C)[C@H]1COC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407380
Phase Preclinical
Structure Type MOL
InChI Key HMNLGTIKCFVINN-UQHPUJAESA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1206.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H79N13O14
MW 1206.37

Activity Summary

IC50 3 meas. best 8.54
Kd 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 8.54 8.54 2.9 1
EBC-1
CHEMBL4296411
 IC50 8.27 8.27 5.4 1
IGROV-1
CHEMBL613984
 IC50 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 Kd 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 2.9 nM 8.54 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell growth i... 37307297
EBC-1 IC50 = 5.4 nM 8.27 Cytotoxicity against human EBC-1 cells assessed as inhibition of cell growth inc... 37307297
IGROV-1 IC50 = 6.4 nM 8.19 Cytotoxicity against human IGROV-1 cells assessed as inhibition of cell growth i... 37307297
Unchecked Kd = 300.0 nM 6.52 Binding affinity to biotinylated hairpin DNA (unknown origin) assessed as bindin... 37307297

Literature References

PubMed DOI Target Context # Activities
37307297 10.1021/acs.jmedchem.3c00760 Unchecked 2
37307297 10.1021/acs.jmedchem.3c00760 OVCAR-3 1
37307297 10.1021/acs.jmedchem.3c00760 EBC-1 1
37307297 10.1021/acs.jmedchem.3c00760 IGROV-1 1
37307297 10.1021/acs.jmedchem.3c00760 ADMET 1
37307297 10.1021/acs.jmedchem.3c00760 No relevant target 1

Data from ChEMBL 36 via Core Engine