Compound Detail

CHEMBL4763875

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Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4763875
Phase	Preclinical
Structure Type	MOL
InChI Key	KTRYEZRTYBBSHL-ZIAGYGMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.9

MW (Da)

4.36

ALogP

HBA

HBD

93.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 8.6

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	9.0	7.95	1.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	8.6	8.6	2.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	6.9	6.9	125.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	6.64	6.64	230.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	6.43	6.43	370.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.89	5.89	1300.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.87	5.87	1339.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	5.68	5.68	2100.0	1

Parameter	Value	Units	Species
CL	91.0	mL.min-1.kg-1	Rattus norvegicus
CL	19.0	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	IC50	=	1.0	nM	9.0	Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag...	32787110
Macrophage colony-stimulating factor 1 receptor	Kd	=	2.5	nM	8.6	Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	127.0	nM	6.9	Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	125.0	nM	6.9	Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c...	32787110
Platelet-derived growth factor receptor beta	Kd	=	230.0	nM	6.64	Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed...	32787110
Platelet-derived growth factor receptor alpha	Kd	=	370.0	nM	6.43	Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse...	32787110
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1300.0	nM	5.89	Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba...	32787110
Platelet-derived growth factor receptor beta	IC50	=	1339.0	nM	5.87	Inhibition of human PDGFRbeta phosphorylation in PDGF-DD induced human HEK293-Te...	32787110
Mast/stem cell growth factor receptor Kit	Kd	=	2100.0	nM	5.68	Binding affinity to c-Kit (unknown origin) by kinome scan assay	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