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Compound Detail

CHEMBL256950

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N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCC2)[nH]1

Basic Information

ChEMBL ID CHEMBL256950
Phase Preclinical
Structure Type MOL
InChI Key FXFXHNQBLWHYDI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.57
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O
MW 361.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
IC50 8.1 8.1 8.0 1
ADMET
CHEMBL612558
IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 8.0 nM 8.1 Inhibition of FMS 18495479
ADMET IC50 = 30.0 nM 7.52 Antiproliferative activity against BMDM cells 18495479

Literature References

PubMed DOI Target Context # Activities
18495479 10.1016/j.bmcl.2008.04.059 Macrophage colony-stimulating factor 1 receptor 1
18495479 10.1016/j.bmcl.2008.04.059 ADMET 1

Data from ChEMBL 36 via Core Engine