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Compound Detail

CHEMBL3085976

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CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085976
Phase Preclinical
Structure Type MOL
InChI Key LPSHFMAZVFWNPX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.28
ALogP
6
HBA
3
HBD
106.1
PSA (Ų)
0.51
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 C28H38N6O2
MW 490.65
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.79

Activity Summary

IC50 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.92 8.92 1.2 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.92 8.4333 1.2 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.04 6.72 92.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.2 nM 8.92 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 1.2 nM 8.92 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.2 nM 8.92 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.2 nM 8.92 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.2 nM 8.92 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.8 nM 8.24 Inhibition of FMS in mouse BMDM cells 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 7.2 nM 8.14 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Mast/stem cell growth factor receptor Kit IC50 = 92.0 nM 7.04 Inhibition of KIT (unknown origin) 24138939
Mast/stem cell growth factor receptor Kit IC50 = 400.0 nM 6.4 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 Mus musculus 1
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