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Compound Detail

CHEMBL4779878

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COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779878
Phase Preclinical
Structure Type MOL
InChI Key UTKUVLWIEWNEAC-RYUDHWBXSA-N
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
3.62
ALogP
9
HBA
3
HBD
115.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN5O3S
MW 435.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 8.7
Kd 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.7 7.95 2.0 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.59 8.59 2.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 7.22 7.22 60.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Kd 4.62 4.62 24000.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 4.57 4.57 27000.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.46 4.46 34254.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 43.0 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... 32787110
Macrophage colony-stimulating factor 1 receptor Kd = 2.6 nM 8.59 Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 60.0 nM 7.22 Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 63.0 nM 7.2 Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ... 32787110
Platelet-derived growth factor receptor alpha Kd = 24000.0 nM 4.62 Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expresse... 32787110
Platelet-derived growth factor receptor beta Kd = 27000.0 nM 4.57 Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed... 32787110
Platelet-derived growth factor receptor beta IC50 = 34254.0 nM 4.46 Inhibition of human PDGFRbeta phosphorylation in PDGF-DD induced human HEK293-Te... 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 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