Compound Detail

CHEMBL4474690

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COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474690
Phase	Preclinical
Structure Type	MOL
InChI Key	LTTJGQBDGMNWHJ-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.6

MW (Da)

3.66

ALogP

HBA

HBD

101.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.96	7.905	11.1	2
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	7.7	7.7	20.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.58	6.58	261.0	1

Parameter	Value	Units	Species
AUC	1151.31	ng.hr.mL-1	Rattus norvegicus
CL	37.17	mL.min-1.kg-1	Rattus norvegicus
CL	11.17	mL.min-1.kg-1	Macaca fascicularis
Cmax	490.0	nM	Rattus norvegicus
F	85.1	%	Rattus norvegicus
MRT	1.46	hr	Rattus norvegicus
MRT	7.5	hr	Macaca fascicularis
T1/2	1.62	hr	Rattus norvegicus
T1/2	13.4	hr	Macaca fascicularis
Vd	3.27	L.kg-1	Rattus norvegicus
Vd	5.0	L.kg-1	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	IC50	=	11.1	nM	7.96	Inhibition of CSF1R (unknown origin)	38330850
Macrophage colony-stimulating factor 1 receptor	IC50	=	14.0	nM	7.85	Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Pol...	30755337
Macrophage colony-stimulating factor 1 receptor	IC50	=	20.0	nM	7.7	Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in L...	30755337
High affinity nerve growth factor receptor	IC50	=	261.0	nM	6.58	Inhibition of recombinant human N-terminal His6-tagged TrkA (440 to end residues...	30755337

PubMed	DOI	Target Context	# Activities
30755337	10.1016/j.bmcl.2019.02.006	ADMET	14
30755337	10.1016/j.bmcl.2019.02.006	Mus musculus	4
30755337	10.1016/j.bmcl.2019.02.006	Macrophage colony-stimulating factor 1 receptor	2
30755337	10.1016/j.bmcl.2019.02.006	Casein kinase II subunit alpha	1
38330850	10.1016/j.bmc.2024.117628	Macrophage colony-stimulating factor 1 receptor	1
30755337	10.1016/j.bmcl.2019.02.006	Receptor-type tyrosine-protein kinase FLT3	1
30755337	10.1016/j.bmcl.2019.02.006	Vascular endothelial growth factor receptor 1	1
30755337	10.1016/j.bmcl.2019.02.006	Fibroblast growth factor receptor 3	1
30755337	10.1016/j.bmcl.2019.02.006	Fibroblast growth factor receptor 1	1
30755337	10.1016/j.bmcl.2019.02.006	Epidermal growth factor receptor	1
30755337	10.1016/j.bmcl.2019.02.006	Proto-oncogene tyrosine-protein kinase Src	1
30755337	10.1016/j.bmcl.2019.02.006	RAF proto-oncogene serine/threonine-protein kinase	1
30755337	10.1016/j.bmcl.2019.02.006	Tyrosine-protein kinase CSK	1
30755337	10.1016/j.bmcl.2019.02.006	Mast/stem cell growth factor receptor Kit	1
30755337	10.1016/j.bmcl.2019.02.006	Serine/threonine-protein kinase Chk1	1
30755337	10.1016/j.bmcl.2019.02.006	CDK2/Cyclin A2	1
30755337	10.1016/j.bmcl.2019.02.006	Cyclin-dependent kinase 1/cyclin B1	1
30755337	10.1016/j.bmcl.2019.02.006	Aurora kinase A	1
30755337	10.1016/j.bmcl.2019.02.006	Tyrosine-protein kinase ABL1	1
30755337	10.1016/j.bmcl.2019.02.006	High affinity nerve growth factor receptor	1

Data from ChEMBL 36 via Core Engine