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Compound Detail

CHEMBL3085974

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

Basic Information

ChEMBL ID CHEMBL3085974
Phase Preclinical
Structure Type MOL
InChI Key YHNSOVKRVXWDLY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
4.04
ALogP
6
HBA
3
HBD
127.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O3S
MW 497.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.82 8.805 1.5 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.8 8.1167 1.6 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.5 nM 8.82 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 1.6 nM 8.8 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.6 nM 8.8 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.6 nM 8.8 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.6 nM 8.8 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Macrophage colony-stimulating factor 1 receptor IC50 = 18.0 nM 7.75 Inhibition of FMS in mouse BMDM cells 24138939
Mast/stem cell growth factor receptor Kit IC50 = 720.0 nM 6.14 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