Compound Detail

CHEMBL4759047

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Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4759047
Phase	Preclinical
Structure Type	MOL
InChI Key	NGKALCMOLVCFHL-UKRRQHHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.9

MW (Da)

4.22

ALogP

HBA

HBD

93.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.85

Kd 5 meas. best 9.22

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	8.85	7.795	1.4	2
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.92	7.92	12.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.72	7.72	19.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	7.13	7.13	74.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	6.88	6.88	133.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	6.75	6.75	180.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.35	6.35	446.0	1
NSO CHEMBL615003	IC50	4.32	4.32	47945.0	1

Parameter	Value	Units	Species
CL	23.0	mL.min-1.kg-1	Mus musculus
CL	11.0	mL.min-1.kg-1	Mus musculus
CL	30.0	mL.min-1.kg-1	Rattus norvegicus
CL	155.0	mL.min-1.kg-1	Canis lupus familiaris
CL	58.0	mL.min-1.kg-1	Macaca fascicularis
CL	10.0	mL.min-1.kg-1	Homo sapiens
CL	55.0	mL.min-1.kg-1	Mus musculus
CL	68.0	mL.min-1.kg-1	Rattus norvegicus
CL	293.0	mL.min-1.kg-1	Canis lupus familiaris
CL	95.0	mL.min-1.kg-1	Macaca fascicularis
CL	25.0	mL.min-1.kg-1	Homo sapiens
CL	3.2	mL.min-1.kg-1	Rattus norvegicus
CL	12.0	mL.min-1.kg-1	Canis lupus familiaris
CL	1.2	mL.min-1.kg-1	Macaca fascicularis
F	90.0	%	Mus musculus
F	67.0	%	Rattus norvegicus
F	34.0	%	Canis lupus familiaris
F	72.0	%	Macaca fascicularis
T1/2	1.6	hr	Mus musculus
T1/2	3.0	hr	Rattus norvegicus
T1/2	4.8	hr	Canis lupus familiaris
T1/2	7.0	hr	Macaca fascicularis

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	=	1.4	nM	8.85	Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag...	32787110
Platelet-derived growth factor receptor alpha	Kd	=	12.0	nM	7.92	Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse...	32787110
Platelet-derived growth factor receptor beta	Kd	=	19.0	nM	7.72	Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed...	32787110
Receptor-type tyrosine-protein kinase FLT3	Kd	=	74.0	nM	7.13	Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	133.0	nM	6.88	Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c...	32787110
Mast/stem cell growth factor receptor Kit	Kd	=	180.0	nM	6.75	Binding affinity to c-Kit (unknown origin) by kinome scan assay	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	183.0	nM	6.74	Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ...	32787110
Platelet-derived growth factor receptor beta	IC50	=	446.0	nM	6.35	Inhibition of human PDGFRbeta phosphorylation in PDGF-DD induced human HEK293-Te...	32787110
NSO	IC50	=	47945.0	nM	4.32	Antiproliferation activity against mouse NSO cells assessed as reduction in cell...	32787110

PubMed	DOI	Target Context	# Activities
32787110	10.1021/acs.jmedchem.0c00936	ADMET	31
32787110	10.1021/acs.jmedchem.0c00936	MC-38	7
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	Panc02	3
32787110	10.1021/acs.jmedchem.0c00936	EMT6	3
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
32787110	10.1021/acs.jmedchem.0c00936	NSO	1

Data from ChEMBL 36 via Core Engine