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Compound Detail

CHEMBL3086321

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COCCN(C)C(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 CHEMBL3086321
Phase Preclinical
Structure Type MOL
InChI Key JLYXGCSWHPWBKO-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.94
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.60
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 C26H35N5O2
MW 449.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.28

Activity Summary

IC50 10 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.77 8.695 1.7 6
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.77 8.3225 1.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.1 nM 8.68 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 2.6 nM 8.59 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.6 nM 8.59 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 2.6 nM 8.59 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 9.8 nM 8.01 Inhibition of FMS in mouse BMDM cells 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 11.9 nM 7.92 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -

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 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
24138939 10.1016/j.bmcl.2013.09.061 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine