Compound Detail

CHEMBL3099319

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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H](CC3=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	CHEMBL3099319
Phase	Preclinical
Structure Type	MOL
InChI Key	GICLADQKEGTNBW-AZLLNZMTSA-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 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4T1 CHEMBL612589	IC50	7.28	7.28	53.0	1
P815 CHEMBL614226	IC50	6.06	6.06	880.0	1
L1210 CHEMBL386	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4T1	IC50	=	53.0	nM	7.28	Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ...	24308999
P815	IC50	=	880.0	nM	6.06	Cytotoxicity against mouse P815 cells expressing biotin receptor after 72 hrs by...	24308999
L1210	IC50	=	2100.0	nM	5.68	Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay	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