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Compound Detail

CHEMBL400754

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CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400754
Phase Preclinical
Structure Type MOL
InChI Key NNPCFFIJVKYGHR-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.13
ALogP
5
HBA
2
HBD
89.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3
MW 339.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.62 7.365 24.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 24.0 nM 7.62 Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase 17904845
Macrophage colony-stimulating factor 1 receptor IC50 = 24.0 nM 7.62 Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80... 18242992
Macrophage colony-stimulating factor 1 receptor IC50 = 24.0 nM 7.62 Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft... 22039836
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Antiproliferative activity against bone marrow-derived macrophages assessed as i... 17904845
Macrophage colony-stimulating factor 1 receptor IC50 = 250.0 nM 6.6 Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293... 17904845

Literature References

PubMed DOI Target Context # Activities
17904845 10.1016/j.bmcl.2007.09.057 Unchecked 3
17904845 10.1016/j.bmcl.2007.09.057 Macrophage colony-stimulating factor 1 receptor 2
22039836 10.1021/jm200900q Macrophage colony-stimulating factor 1 receptor 1
17904845 10.1016/j.bmcl.2007.09.057 Proto-oncogene tyrosine-protein kinase Src 1
17904845 10.1016/j.bmcl.2007.09.057 Insulin-like growth factor 1 receptor 1
17904845 10.1016/j.bmcl.2007.09.057 Glycogen synthase kinase-3 beta 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase Lck 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase Fyn 1
17904845 10.1016/j.bmcl.2007.09.057 Receptor-type tyrosine-protein kinase FLT3 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase Fgr 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase Fes/Fps 1
17904845 10.1016/j.bmcl.2007.09.057 Ephrin type-B receptor 4 1
17904845 10.1016/j.bmcl.2007.09.057 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
17904845 10.1016/j.bmcl.2007.09.057 Serine/threonine-protein kinase Chk1 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase BTK 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase Blk 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase ABL2 1
17904845 10.1016/j.bmcl.2007.09.057 RAC-alpha serine/threonine-protein kinase 1
17904845 10.1016/j.bmcl.2007.09.057 Tyrosine-protein kinase ABL1 1
17904845 10.1016/j.bmcl.2007.09.057 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine