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Compound Detail

CHEMBL3085981

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

Basic Information

ChEMBL ID CHEMBL3085981
Phase Preclinical
Structure Type MOL
InChI Key UCMNQANAVJHVEC-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.55
ALogP
4
HBA
3
HBD
124.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O2
MW 391.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.77 8.77 1.7 4
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 8.77 7.9933 1.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Inhibition of FMS (unknown origin) 24138939
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Assay: A fluorescence polarization competi... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphoryl... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1.7 nM 8.77 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -
Macrophage colony-stimulating factor 1 receptor IC50 = 24.6 nM 7.61 Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in re... -
Macrophage colony-stimulating factor 1 receptor IC50 = 25.0 nM 7.6 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