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Compound Detail

CHEMBL4798876

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Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798876
Phase Preclinical
Structure Type MOL
InChI Key NGKALCMOLVCFHL-DZGCQCFKSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
4.22
ALogP
7
HBA
3
HBD
93.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4O2S
MW 404.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

Kd 5 meas. best 8.92
IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.96 8.96 1.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.92 8.92 1.2 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 8.92 8.92 1.2 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Kd 7.55 7.55 28.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 7.01 7.01 98.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.77 6.77 170.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.1 nM 8.96 Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... 32787110
Macrophage colony-stimulating factor 1 receptor Kd = 1.2 nM 8.92 Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b... 32787110
Platelet-derived growth factor receptor beta Kd = 1.2 nM 8.92 Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed... 32787110
Platelet-derived growth factor receptor alpha Kd = 28.0 nM 7.55 Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 98.0 nM 7.01 Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c... 32787110
Mast/stem cell growth factor receptor Kit Kd = 170.0 nM 6.77 Binding affinity to c-Kit (unknown origin) by kinome scan assay 32787110
Receptor-type tyrosine-protein kinase FLT3 Kd = 400.0 nM 6.4 Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba... 32787110

Literature References

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 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