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Compound Detail

CHEMBL3086320

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COCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086320
Phase Preclinical
Structure Type MOL
InChI Key XSZHYGYAHGNIKV-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.60
ALogP
5
HBA
3
HBD
102.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O2
MW 435.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 12 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.36 9.3133 0.4 6
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 9.36 8.795 0.4 4
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.38 6.83 42.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 0.44 nM 9.36 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.44 nM 9.36 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.44 nM 9.36 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.44 nM 9.36 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.51 nM 9.29 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.51 nM 9.29 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.51 nM 9.29 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.6 nM 9.22 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 4.7 nM 8.33 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Macrophage colony-stimulating factor 1 receptor IC50 = 6.3 nM 8.2 Inhibition of FMS in mouse BMDM cells 24138939
Mast/stem cell growth factor receptor Kit IC50 = 42.0 nM 7.38 Inhibition of KIT (unknown origin) 24138939
Mast/stem cell growth factor receptor Kit IC50 = 520.0 nM 6.28 Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent ce... 24138939

Literature References

PubMed DOI Target Context # Activities
24138939 10.1016/j.bmcl.2013.09.061 Liver microsome 2
24138939 10.1016/j.bmcl.2013.09.061 Mast/stem cell growth factor receptor Kit 2
24138939 10.1016/j.bmcl.2013.09.061 Macrophage colony-stimulating factor 1 receptor 2
24138939 10.1016/j.bmcl.2013.09.061 ADMET 1
24138939 10.1016/j.bmcl.2013.09.061 Unchecked 1

Data from ChEMBL 36 via Core Engine