Compound Detail

CHEMBL418203

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418203
Phase	Preclinical
Structure Type	MOL
InChI Key	BIIVYFLTOXDAOV-TYJDENFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.9

MW (Da)

3.30

ALogP

HBA

HBD

94.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.05	7.05	90.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	7.05	7.05	90.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.0	6.76	100.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.66	6.66	220.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	6.4	6.4	400.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.35	6.35	450.0	1
HCT-116 CHEMBL394	IC50	6.31	6.31	490.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	6.28	6.28	520.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.34	5.34	4600.0	1
AG1523 CHEMBL614268	IC50	5.17	5.17	6700.0	1
Protein kinase C alpha type CHEMBL299	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	90.0	nM	7.05	Inhibition of Cyclin-dependent kinase 4-cyclin D1	15537345
Cyclin-dependent kinase 2/cyclin E	IC50	=	90.0	nM	7.05	Inhibition of Cyclin-dependent kinase 2-cyclin E	15537345
Cyclin-dependent kinase 1	IC50	=	100.0	nM	7.0	Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)	11960485
Cyclin-dependent kinase 2	IC50	=	220.0	nM	6.66	Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)	11960485
Cyclin-dependent kinase 1	IC50	=	300.0	nM	6.52	In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-...	10425100
Cyclin-dependent kinase 4	IC50	=	400.0	nM	6.4	Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)	11960485
Glycogen synthase kinase-3	IC50	=	450.0	nM	6.35	inhibition of Glycogen synthase kinase-3	11960485
HCT-116	IC50	=	490.0	nM	6.31	Concentration required for growth inhibition of human colon carcinoma cell line ...	15537345
Cyclin-dependent kinase 1/cyclin B	IC50	=	520.0	nM	6.28	Inhibition of Cyclin-dependent kinase 1-cyclin B	15537345
Epidermal growth factor receptor	IC50	=	4600.0	nM	5.34	Inhibition of Epidermal growth factor receptor	11960485
AG1523	IC50	=	6700.0	nM	5.17	Concentration required for growth inhibition of human fibroblast cell line Ag 15...	15537345
Protein kinase C alpha type	IC50	=	23000.0	nM	4.64	Inhibition of Protein kinase C alpha	11960485

PubMed	DOI	Target Context	# Activities
11311054	10.1021/jm0100032	Mus musculus	3
11960485	10.1021/jm0108348	Vascular endothelial growth factor receptor 2	1
15537345	10.1021/jm020455u	Cyclin-dependent kinase 1/cyclin B	1
15537345	10.1021/jm020455u	Cyclin-dependent kinase 2/cyclin E	1
15537345	10.1021/jm020455u	Cyclin-dependent kinase 4/cyclin D1	1
15537345	10.1021/jm020455u	Protein kinase C (PKC)	1
15537345	10.1021/jm020455u	Tyrosine-protein kinase ABL1	1
15537345	10.1021/jm020455u	Unchecked	1
15537345	10.1021/jm020455u	AG1523	1
15537345	10.1021/jm020455u	HCT-116	1
11960485	10.1021/jm0108348	Epidermal growth factor receptor	1
10425100	10.1021/jm9900570	Cyclin-dependent kinase 1	1
11960485	10.1021/jm0108348	Protein kinase C alpha type	1
11960485	10.1021/jm0108348	Glycogen synthase kinase-3	1
11960485	10.1021/jm0108348	Cyclin-dependent kinase 4	1
11960485	10.1021/jm0108348	Cyclin-dependent kinase 2	1
11960485	10.1021/jm0108348	Cyclin-dependent kinase 1	1
10425100	10.1021/jm9900570	Tumor Cell line	1
10425100	10.1021/jm9900570	HCT-116	1

Data from ChEMBL 36 via Core Engine