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Compound Detail

CHEMBL3085832

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CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085832
Phase Preclinical
Structure Type MOL
InChI Key LCNJPGQTVUJHBZ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.53
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N6O2
MW 488.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.53

Activity Summary

IC50 8 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 8.77 1.7 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.77 8.1833 1.7 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.4 7.4 40.0 1

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 Inhibition of FMS (unknown origin) 24138939
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 = 13.0 nM 7.89 Inhibition of FMS in mouse BMDM cells 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 13.0 nM 7.89 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Mast/stem cell growth factor receptor Kit IC50 = 40.0 nM 7.4 Inhibition of KIT (unknown origin) 24138939

Literature References

PubMed DOI Target Context # Activities
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 Liver microsome 1
24138939 10.1016/j.bmcl.2013.09.061 Unchecked 1

Data from ChEMBL 36 via Core Engine