Compound Detail

CHEMBL4798601

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Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Cl)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798601
Phase	Preclinical
Structure Type	MOL
InChI Key	QYCFHBDOJSLVRL-DGCLKSJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

4.87

ALogP

HBA

HBD

93.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 8.47

IC50 4 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.92	7.835	1.2	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	8.47	8.47	3.4	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	8.39	8.39	4.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	8.27	8.27	5.4	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.92	7.92	12.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	6.98	6.98	104.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.6	6.6	250.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	6.28	6.28	530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	IC50	=	1.2	nM	8.92	Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag...	32787110
Macrophage colony-stimulating factor 1 receptor	Kd	=	3.4	nM	8.47	Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b...	32787110
Platelet-derived growth factor receptor beta	Kd	=	4.1	nM	8.39	Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed...	32787110
Receptor-type tyrosine-protein kinase FLT3	Kd	=	5.4	nM	8.27	Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba...	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
Macrophage colony-stimulating factor 1 receptor	IC50	=	104.0	nM	6.98	Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c...	32787110
Macrophage colony-stimulating factor 1 receptor	IC50	=	176.0	nM	6.75	Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ...	32787110
Platelet-derived growth factor receptor beta	IC50	=	250.0	nM	6.6	Inhibition of human PDGFRbeta phosphorylation in PDGF-DD induced human HEK293-Te...	32787110
Mast/stem cell growth factor receptor Kit	Kd	=	530.0	nM	6.28	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