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Compound Detail

CHEMBL4585766

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COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585766
Phase Preclinical
Structure Type MOL
InChI Key UUJMPBKPUSEZFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.35
ALogP
8
HBA
3
HBD
123.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O4
MW 436.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.36 5.36 4420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 4420.0 nM 5.36 Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins ... 30445265

Literature References

PubMed DOI Target Context # Activities
30445265 10.1016/j.ejmech.2018.10.057 Macrophage colony-stimulating factor 1 receptor 2
30445265 10.1016/j.ejmech.2018.10.057 Death-associated protein kinase 1 2

Data from ChEMBL 36 via Core Engine