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Compound Detail

CHEMBL4788945

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Nc1nccc(COc2ccc3nc(NC4CCCCC4)sc3c2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788945
Phase Preclinical
Structure Type MOL
InChI Key ZXYVWKYLUPYZGL-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

388.9
MW (Da)
5.25
ALogP
6
HBA
2
HBD
73.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4OS
MW 388.92
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Activity Summary

Kd 5 meas. best 8.6
IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.6 8.6 2.5 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 8.42 8.42 3.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.4 8.4 4.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Kd 7.34 7.34 46.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 7.1 7.1 79.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.77 6.77 170.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 6.64 6.64 228.0 1
NSO
CHEMBL615003
 IC50 4.38 4.38 41666.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
Platelet-derived growth factor receptor beta Kd = 3.8 nM 8.42 Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... 32787110
Platelet-derived growth factor receptor alpha Kd = 46.0 nM 7.34 Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse... 32787110
Mast/stem cell growth factor receptor Kit Kd = 79.0 nM 7.1 Binding affinity to c-Kit (unknown origin) by kinome scan assay 32787110
Receptor-type tyrosine-protein kinase FLT3 Kd = 170.0 nM 6.77 Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 228.0 nM 6.64 Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c... 32787110
NSO IC50 = 41666.0 nM 4.38 Antiproliferation activity against mouse NSO cells assessed as reduction in cell... 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