Compound Detail

CHEMBL3099309

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CCCCCC[C@H](O)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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099309
Phase	Preclinical
Structure Type	MOL
InChI Key	NNBYDHDHVMPGGR-IAKNVUNISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

962.4

MW (Da)

9.81

ALogP

HBA

HBD

181.8

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4T1 CHEMBL612589	IC50	7.11	7.11	77.0	1
L1210 CHEMBL386	IC50	5.94	5.94	1150.0	1
P815 CHEMBL614226	IC50	5.62	5.62	2410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4T1	IC50	=	77.0	nM	7.11	Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ...	24308999
L1210	IC50	=	1150.0	nM	5.94	Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay	24308999
P815	IC50	=	2410.0	nM	5.62	Cytotoxicity against mouse P815 cells expressing biotin receptor after 72 hrs by...	24308999

PubMed	DOI	Target Context	# Activities
24308999	10.1016/j.ejmech.2013.11.012	L1210	3
24308999	10.1016/j.ejmech.2013.11.012	P815	1
24308999	10.1016/j.ejmech.2013.11.012	4T1	1

Data from ChEMBL 36 via Core Engine