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Compound Detail

CHEMBL4751287

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Nc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751287
Phase Preclinical
Structure Type MOL
InChI Key JMGCDJNFHYFXDK-ZIAGYGMSSA-N
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
4.87
ALogP
7
HBA
3
HBD
93.3
PSA (Ų)
0.53
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 C19H20Cl2N4O2S
MW 439.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 4 meas. best 9.0
Kd 2 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.0 7.86 1.0 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.09 8.09 8.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 6.54 6.54 288.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.23 6.23 590.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.39 5.39 4114.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 78.0 mL.min-1.kg-1 Rattus norvegicus
CL 32.0 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 = 1.0 nM 9.0 Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tag... 32787110
Macrophage colony-stimulating factor 1 receptor Kd = 8.1 nM 8.09 Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in b... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 191.0 nM 6.72 Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated ... 32787110
Macrophage colony-stimulating factor 1 receptor IC50 = 288.0 nM 6.54 Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced c... 32787110
Receptor-type tyrosine-protein kinase FLT3 Kd = 590.0 nM 6.23 Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in ba... 32787110
Platelet-derived growth factor receptor beta IC50 = 4114.0 nM 5.39 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