Compound Detail

CHEMBL5429643

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CC(C)[C@H]1C(=O)NC[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)OC[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	CHEMBL5429643
Phase	Preclinical
Structure Type	MOL
InChI Key	BFIMFUCHMJTYCI-RTQGILJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1220.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H77N13O15
MW	1220.35

Activity Summary

IC50 3 meas. best 9.22

Kd 1 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EBC-1 CHEMBL4296411	IC50	9.22	9.22	0.6	1
OVCAR-3 CHEMBL614213	IC50	9.22	9.22	0.6	1
IGROV-1 CHEMBL613984	IC50	8.92	8.92	1.2	1
Unchecked CHEMBL612545	Kd	7.1	7.1	80.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	12.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
OVCAR-3	IC50	=	0.6	nM	9.22	Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell growth i...	37307297
EBC-1	IC50	=	0.6	nM	9.22	Cytotoxicity against human EBC-1 cells assessed as inhibition of cell growth inc...	37307297
IGROV-1	IC50	=	1.2	nM	8.92	Cytotoxicity against human IGROV-1 cells assessed as inhibition of cell growth i...	37307297
Unchecked	Kd	=	80.0	nM	7.1	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