Compound Detail

CHEMBL2018022

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Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018022
Phase	Preclinical
Structure Type	MOL
InChI Key	KADWYJUBGMHRCN-NNXBCOKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

2.80

ALogP

HBA

HBD

119.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	7.4	7.4	40.0	1
LAD2 CHEMBL4483253	IC50	7.05	7.05	90.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.45	6.45	352.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor TYRO3	IC50	=	40.0	nM	7.4	Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP afte...	22425453
LAD2	IC50	=	90.0	nM	7.05	Inhibition of IgE-mediated human LAD2 cell degranulation assessed as beta-hexosa...	22425453
Tyrosine-protein kinase Lyn	IC50	=	352.0	nM	6.45	Inhibition of human Lyn	22425453

PubMed	DOI	Target Context	# Activities
22425453	10.1016/j.bmcl.2012.02.087	Tyrosine-protein kinase Lyn	2
22425453	10.1016/j.bmcl.2012.02.087	No relevant target	2
22425453	10.1016/j.bmcl.2012.02.087	Caco-2	2
22425453	10.1016/j.bmcl.2012.02.087	Mitogen-activated protein kinase 10	1
22425453	10.1016/j.bmcl.2012.02.087	Protein-tyrosine kinase 2-beta	1
22425453	10.1016/j.bmcl.2012.02.087	MAP kinase-activated protein kinase 5	1
22425453	10.1016/j.bmcl.2012.02.087	Protein kinase C gamma type	1
22425453	10.1016/j.bmcl.2012.02.087	Protein kinase C beta type	1
22425453	10.1016/j.bmcl.2012.02.087	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
22425453	10.1016/j.bmcl.2012.02.087	Dual specificity mitogen-activated protein kinase kinase 6	1
22425453	10.1016/j.bmcl.2012.02.087	Hepatocyte growth factor receptor	1
22425453	10.1016/j.bmcl.2012.02.087	Tyrosine-protein kinase receptor TYRO3	1
22425453	10.1016/j.bmcl.2012.02.087	Tyrosine-protein kinase ITK/TSK	1
22425453	10.1016/j.bmcl.2012.02.087	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
22425453	10.1016/j.bmcl.2012.02.087	Glycogen synthase kinase-3 beta	1
22425453	10.1016/j.bmcl.2012.02.087	Focal adhesion kinase 1	1
22425453	10.1016/j.bmcl.2012.02.087	Casein kinase I isoform delta	1
22425453	10.1016/j.bmcl.2012.02.087	Serine/threonine-protein kinase Chk1	1
22425453	10.1016/j.bmcl.2012.02.087	Calcium/calmodulin-dependent protein kinase type II subunit delta	1
22425453	10.1016/j.bmcl.2012.02.087	Tyrosine-protein kinase BTK	1

Data from ChEMBL 36 via Core Engine