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Compound Detail

CHEMBL3651301

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N#CN=C1NCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3651301
Phase Preclinical
Structure Type MOL
InChI Key XXDKACJJRBNWRE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.60
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.57
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 C22H22N8O
MW 414.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1
CHEMBL3638330
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 IC50 = 3.0 nM 8.52 Fluorescence Polarization Competition Immunoassay: A fluorescence polarization c... -

Data from ChEMBL 36 via Core Engine