Compound Detail

CHEMBL1203920

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Cl.OC[C@H]1OC(OC[C@H]2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1203920
Phase	Preclinical
Structure Type	MOL
InChI Key	ANNJQBCKVGVEEL-RSEZPDEPSA-N
Parent Compound	CHEMBL175500
Active Moiety	CHEMBL175500

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.4

MW (Da)

-7.57

ALogP

HBA

HBD

268.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.64	7.32	23.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.82	6.82	150.0	1
SH-SY5Y CHEMBL614910	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	23.0	nM	7.64	Inhibition of pig GSK3alpha/beta	18816110
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli	18816110
Cyclin-dependent kinase 1/cyclin B1	IC50	=	150.0	nM	6.82	Inhibition of CDK1/cyclin B	18816110
SH-SY5Y	IC50	=	6000.0	nM	5.22	Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay	18816110

PubMed	DOI	Target Context	# Activities
18816110	10.1021/jm800648y	No relevant target	3
18816110	10.1021/jm800648y	Unchecked	2
18816110	10.1021/jm800648y	Cyclin-dependent kinase 1/cyclin B1	1
18816110	10.1021/jm800648y	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine