Compound Detail

CHEMBL1836810

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Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836810
Phase	Preclinical
Structure Type	MOL
InChI Key	AXMMFQYWZDPEFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.9

MW (Da)

3.30

ALogP

HBA

HBD

100.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-tyrosine kinase 6 CHEMBL4601	IC50	8.1	7.345	8.0	2
Aurora kinase B CHEMBL2185	IC50	7.37	7.37	43.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
AUC	5517.41	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-tyrosine kinase 6	IC50	=	8.0	nM	8.1	Inhibition of BRK pretreated for 30 mins by microplate reader	21855335
Aurora kinase B	IC50	=	43.0	nM	7.37	Inhibition of AurB	21855335
Protein-tyrosine kinase 6	IC50	=	254.0	nM	6.59	Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs	21855335
Tyrosine-protein kinase Lck	IC50	=	2000.0	nM	5.7	Inhibition of LCK	21855335

PubMed	DOI	Target Context	# Activities
21855335	10.1016/j.bmcl.2011.07.101	Protein-tyrosine kinase 6	2
21855335	10.1016/j.bmcl.2011.07.101	Rattus norvegicus	2
21855335	10.1016/j.bmcl.2011.07.101	Aurora kinase B	1
21855335	10.1016/j.bmcl.2011.07.101	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine