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Compound Detail

CHEMBL3086317

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CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086317
Phase Preclinical
Structure Type MOL
InChI Key SXHIZYRFWJFSEN-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.47
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5O2
MW 475.64
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.45

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 8.2333 1.2 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.6 7.01 25.0 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 = 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 = 25.0 nM 7.6 Inhibition of KIT (unknown origin) 24138939
Mast/stem cell growth factor receptor Kit IC50 = 380.0 nM 6.42 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 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