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Compound Detail

CHEMBL3085828

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CC1(C)CC=C(c2cc(C(C)(C)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085828
Phase Preclinical
Structure Type MOL
InChI Key BPOAALXUMAXZIT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
4.69
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.69
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 C26H33N5O2
MW 447.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.05 9.035 0.9 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 9.03 8.2133 0.9 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 0.9 nM 9.05 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 0.94 nM 9.03 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.94 nM 9.03 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.94 nM 9.03 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 0.94 nM 9.03 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 14.3 nM 7.84 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Macrophage colony-stimulating factor 1 receptor IC50 = 17.0 nM 7.77 Inhibition of FMS in mouse BMDM cells 24138939
Mast/stem cell growth factor receptor Kit IC50 = 3000.0 nM 5.52 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 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
24138939 10.1016/j.bmcl.2013.09.061 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine