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Compound Detail

CHEMBL3085829

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CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085829
Phase Preclinical
Structure Type MOL
InChI Key HKYNFPUDKGPKDB-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.09
ALogP
6
HBA
2
HBD
119.0
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 C26H33N5O3S
MW 495.65
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.58

Activity Summary

IC50 9 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.48 8.475 3.3 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.48 8.21 3.3 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.6 6.04 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 3.3 nM 8.48 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 3.3 nM 8.48 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 3.3 nM 8.48 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 3.3 nM 8.48 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 3.5 nM 8.46 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 8.3 nM 8.08 Inhibition of FMS in mouse BMDM cells 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 8.5 nM 8.07 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Mast/stem cell growth factor receptor Kit IC50 = 250.0 nM 6.6 Inhibition of KIT (unknown origin) 24138939
Mast/stem cell growth factor receptor Kit IC50 = 3300.0 nM 5.48 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