Compound Detail

CHEMBL1651521

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COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1651521
Phase	Preclinical
Structure Type	MOL
InChI Key	QMEZKJBCLUGJTN-APQFZBCISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

2.55

ALogP

HBA

HBD

93.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.24	8.24	5.8	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.14	8.14	7.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	6.82	6.82	150.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.17	6.17	673.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.12	6.12	763.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	5.36	5.36	4400.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.33	5.33	4700.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	5.19	5.19	6400.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.14	5.14	7200.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.13	5.13	7400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	5.8	nM	8.24	Inhibition of VEGFR2 by TR-FRET based LanthaScreen assay	24900250
Platelet-derived growth factor receptor alpha	IC50	=	7.23	nM	8.14	Inhibition of PDGFRalpha V561D mutant by TR-FRET based LanthaScreen assay	24900250
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	150.0	nM	6.82	Inhibition of MNK2 by TR-FRET based LanthaScreen assay	24900250
Mast/stem cell growth factor receptor Kit	IC50	=	673.0	nM	6.17	Inhibition of cKIT by TR-FRET based LanthaScreen assay	24900250
ALK tyrosine kinase receptor	IC50	=	763.0	nM	6.12	Inhibition of ALK by TR-FRET based LanthaScreen assay	24900250
Non-receptor tyrosine-protein kinase TYK2	IC50	=	4400.0	nM	5.36	Inhibition of TYK2 by TR-FRET based LanthaScreen assay	24900250
Tyrosine-protein kinase Lck	IC50	=	4700.0	nM	5.33	Inhibition of LCK by TR-FRET based LanthaScreen assay	24900250
Mitogen-activated protein kinase 1	IC50	=	6400.0	nM	5.19	Inhibition of ERK2 by Caliper mobility shift assay	24900250
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	7200.0	nM	5.14	Inhibition of RET by TR-FRET based LanthaScreen assay	24900250
Ephrin type-B receptor 4	IC50	=	7400.0	nM	5.13	Inhibition of EPHB4 by TR-FRET based LanthaScreen assay	24900250

PubMed	DOI	Target Context	# Activities
24900250	10.1021/ml1001807	Unchecked	3
24900250	10.1021/ml1001807	Non-receptor tyrosine-protein kinase TYK2	1
24900250	10.1021/ml1001807	Mitogen-activated protein kinase 14	1
24900250	10.1021/ml1001807	Fibroblast growth factor receptor 3	1
24900250	10.1021/ml1001807	Ephrin type-A receptor 4	1
24900250	10.1021/ml1001807	Tyrosine-protein kinase ZAP-70	1
24900250	10.1021/ml1001807	Cyclin-dependent kinase 2	1
24900250	10.1021/ml1001807	Tyrosine-protein kinase BTK	1
24900250	10.1021/ml1001807	Tyrosine-protein kinase receptor UFO	1
24900250	10.1021/ml1001807	Aurora kinase A	1
24900250	10.1021/ml1001807	Vascular endothelial growth factor receptor 2	1
24900250	10.1021/ml1001807	ALK tyrosine kinase receptor	1
24900250	10.1021/ml1001807	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24900250	10.1021/ml1001807	Platelet-derived growth factor receptor alpha	1
24900250	10.1021/ml1001807	MAP kinase-interacting serine/threonine-protein kinase 2	1
24900250	10.1021/ml1001807	MAP kinase-activated protein kinase 5	1
24900250	10.1021/ml1001807	Dual specificity mitogen-activated protein kinase kinase 2	1
24900250	10.1021/ml1001807	Tyrosine-protein kinase Lck	1
24900250	10.1021/ml1001807	Mast/stem cell growth factor receptor Kit	1
24900250	10.1021/ml1001807	Ephrin type-B receptor 4	1

Data from ChEMBL 36 via Core Engine