Compound Detail

CHEMBL3311279

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3311279
Phase	Preclinical
Structure Type	MOL
InChI Key	FJIWRWGGQJFHEL-STBDEUKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.5

MW (Da)

4.95

ALogP

HBA

HBD

20.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	4.99	4.99	10200.0	1
PBMC CHEMBL613107	IC50	4.65	4.65	22520.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.47	4.325	34210.0	2
HepG2 CHEMBL395	IC50	4.17	4.17	67230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	10200.0	nM	4.99	Cytotoxicity against human K562 cells after 72 hrs by alamar blue assay	24969014
PBMC	IC50	=	22520.0	nM	4.65	Cytotoxicity against concanavalin-A stimulated human PBMC after 72 hrs by alamar...	24969014
NON-PROTEIN TARGET	IC50	=	34210.0	nM	4.47	Cytotoxicity against human HL60 cells after 72 hrs by alamar blue assay	24969014
NON-PROTEIN TARGET	IC50	=	66330.0	nM	4.18	Cytotoxicity against mouse B16F10 cells after 72 hrs by alamar blue assay	24969014
HepG2	IC50	=	67230.0	nM	4.17	Cytotoxicity against human HepG2 cells after 72 hrs by alamar blue assay	24969014

PubMed	DOI	Target Context	# Activities
24969014	10.1016/j.bmcl.2014.06.005	NON-PROTEIN TARGET	2
24969014	10.1016/j.bmcl.2014.06.005	HepG2	1
24969014	10.1016/j.bmcl.2014.06.005	K562	1
24969014	10.1016/j.bmcl.2014.06.005	PBMC	1

Data from ChEMBL 36 via Core Engine