Compound Detail

CHEMBL4788832

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COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788832
Phase	Preclinical
Structure Type	MOL
InChI Key	QPANAVQRQRUDJJ-ZIAGYGMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

2.97

ALogP

HBA

HBD

115.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.68

Kd 4 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	8.17	8.17	6.7	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.68	6.995	21.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	6.3	6.3	504.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	5.39	5.39	4100.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	5.32	5.32	4800.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	5.31	5.31	4900.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.39	4.39	41000.0	1

Parameter	Value	Units	Species
CL	24.0	mL.min-1.kg-1	Rattus norvegicus
CL	10.0	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	=	6.7	nM	8.17	Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	21.0	nM	7.68	Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	486.0	nM	6.31	Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	504.0	nM	6.3	Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c...	32787110
Platelet-derived growth factor receptor alpha	Kd	=	4100.0	nM	5.39	Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse...	32787110
Mast/stem cell growth factor receptor Kit	Kd	=	4800.0	nM	5.32	Binding affinity to c-Kit (unknown origin) by kinome scan assay	32787110
Platelet-derived growth factor receptor beta	Kd	=	4900.0	nM	5.31	Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed...	32787110
Platelet-derived growth factor receptor beta	IC50	=	41000.0	nM	4.39	Inhibition of human PDGFRbeta phosphorylation in PDGF-DD induced human HEK293-Te...	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