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Compound Detail

CHEMBL3086314

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

Basic Information

ChEMBL ID CHEMBL3086314
Phase Preclinical
Structure Type MOL
InChI Key MFJFMWVERXJFRJ-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
3.33
ALogP
6
HBA
2
HBD
128.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O4S
MW 497.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.76

Activity Summary

IC50 7 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.35 8.35 4.5 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.35 7.65 4.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 4.5 nM 8.35 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 4.5 nM 8.35 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.5 nM 8.35 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.5 nM 8.35 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.5 nM 8.35 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 42.0 nM 7.38 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Macrophage colony-stimulating factor 1 receptor IC50 = 60.0 nM 7.22 Inhibition of FMS in mouse BMDM cells 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