Compound Detail

CHEMBL3099313

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CCCCCC[C@@H](CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)O2)O1)OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099313
Phase	Preclinical
Structure Type	MOL
InChI Key	ISBLMAVKURITCW-ADHSERBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1301.8

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C69H116N6O13S2
MW	1301.85

Activity Summary

IC50 3 meas. best 7.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4T1 CHEMBL612589	IC50	7.46	7.46	35.0	1
P815 CHEMBL614226	IC50	6.12	6.12	750.0	1
L1210 CHEMBL386	IC50	6.1	6.1	790.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4T1	IC50	=	35.0	nM	7.46	Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ...	24308999
P815	IC50	=	750.0	nM	6.12	Cytotoxicity against mouse P815 cells expressing biotin receptor after 72 hrs by...	24308999
L1210	IC50	=	790.0	nM	6.1	Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay	24308999

Literature References

PubMed	DOI	Target Context	# Activities
24308999	10.1016/j.ejmech.2013.11.012	L1210	3
24308999	10.1016/j.ejmech.2013.11.012	P815	2
24308999	10.1016/j.ejmech.2013.11.012	4T1	2

Data from ChEMBL 36 via Core Engine