Compound Detail

CHEMBL86943

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CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL86943
Phase	Preclinical
Structure Type	MOL
InChI Key	PMUJUSJUVIXDQC-LCYFTJDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

3.30

ALogP

HBA

HBD

71.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.6	6.59	25.0	2
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	7.16	7.16	70.0	1
Unchecked CHEMBL612545	IC50	7.16	7.16	70.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.12	6.12	760.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.4	5.4	4000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.37	5.37	4300.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.3	5.3	5000.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	5.27	5.27	5400.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	25.0	nM	7.6	Growth inhibition of mouse BaPTC2 cells assessed as incorporation of [3H]thymidi...	20117004
Vascular endothelial growth factor receptor 1	IC50	=	70.0	nM	7.16	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Unchecked	IC50	=	70.0	nM	7.16	Inhibition of RTK	18077363
Unchecked	IC50	=	70.0	nM	7.16	Inhibition of VEGFR	20117004
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	760.0	nM	6.12	Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells	20117004
NON-PROTEIN TARGET	IC50	=	2600.0	nM	5.58	Growth inhibition of mouse BA/F3 cells assessed as incorporation of [3H]thymidin...	20117004
Platelet-derived growth factor receptor beta	IC50	=	4000.0	nM	5.4	Inhibition of bPDGFR in human PAC1 cells	18077363
Receptor-type tyrosine-protein kinase FLT3	IC50	=	4300.0	nM	5.37	Inhibition of FLT3 by ELISA-based kinase assay	20117004
Fibroblast growth factor receptor 1	IC50	=	5000.0	nM	5.3	Inhibition of FGFR1	18077363
ALK tyrosine kinase receptor	IC50	=	5400.0	nM	5.27	Inhibition of ALK by ELISA-based kinase assay	20117004
Tyrosine-protein kinase ABL1	IC50	=	19000.0	nM	4.72	Inhibition of ABL by ELISA-based kinase assay	20117004

PubMed	DOI	Target Context	# Activities
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Aurora kinase A	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 5	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase Nek7	2
20117004	10.1016/j.bmc.2010.01.011	NON-PROTEIN TARGET	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Dual specificity mitogen-activated protein kinase kinase 1	2
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit beta	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 4	2
18077363	10.1073/pnas.0708800104	Unchecked	2
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2

Data from ChEMBL 36 via Core Engine