Compound Detail

CHEMBL4746711

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746711
Phase	Preclinical
Structure Type	MOL
InChI Key	DICVVUCQTSNJLU-ZIAGYGMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.9

MW (Da)

4.23

ALogP

HBA

HBD

102.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 9.22

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	9.22	9.22	0.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.4	7.505	4.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	6.46	6.46	345.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	4.52	4.52	30000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	4.52	4.52	30000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	4.52	4.52	30000.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
CL	99.0	mL.min-1.kg-1	Rattus norvegicus
CL	38.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	Kd	=	0.6	nM	9.22	Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	4.0	nM	8.4	Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	243.0	nM	6.61	Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	345.0	nM	6.46	Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c...	32787110
Receptor-type tyrosine-protein kinase FLT3	Kd	=	30000.0	nM	4.52	Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba...	32787110
Mast/stem cell growth factor receptor Kit	Kd	=	30000.0	nM	4.52	Binding affinity to c-Kit (unknown origin) by kinome scan assay	32787110
Platelet-derived growth factor receptor beta	Kd	=	30000.0	nM	4.52	Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed...	32787110
Platelet-derived growth factor receptor alpha	Kd	=	30000.0	nM	4.52	Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse...	32787110

PubMed	DOI	Target Context	# Activities
32787110	10.1021/acs.jmedchem.0c00936	Unchecked	5
32787110	10.1021/acs.jmedchem.0c00936	Macrophage colony-stimulating factor 1 receptor	4
32787110	10.1021/acs.jmedchem.0c00936	ADMET	4
32787110	10.1021/acs.jmedchem.0c00936	Platelet-derived growth factor receptor beta	2
32787110	10.1021/acs.jmedchem.0c00936	Receptor-type tyrosine-protein kinase FLT3	1
32787110	10.1021/acs.jmedchem.0c00936	Mast/stem cell growth factor receptor Kit	1
32787110	10.1021/acs.jmedchem.0c00936	Platelet-derived growth factor receptor alpha	1

Data from ChEMBL 36 via Core Engine