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Compound Detail

CHEMBL5404686

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CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404686
Phase Preclinical
Structure Type MOL
InChI Key SLFBVRLOCMYRCS-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.38
ALogP
6
HBA
2
HBD
87.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O2
MW 353.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 9.52
Kd 2 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.52 9.52 0.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.35 7.725 4.5 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL5570
 IC50 7.08 7.08 83.0 1
BaF3
CHEMBL614524
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3300.0 mL.min-1.kg-1 Mus musculus
T1/2 0.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 0.3 nM 9.52 Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated i... 37141705
Macrophage colony-stimulating factor 1 receptor Kd = 4.5 nM 8.35 Binding affinity to autoinhibited form of CSF1R (unknown origin) assessed as dis... 37141705
Macrophage colony-stimulating factor 1 receptor Kd = 80.0 nM 7.1 Binding affinity to non-autoinhibited form of CSF1R (unknown origin) assessed as... 37141705
Macrophage colony-stimulating factor 1 receptor IC50 = 83.0 nM 7.08 Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as redu... 37141705
BaF3 IC50 = 3100.0 nM 5.51 Antiproliferative activity against BaF3 cells expressing human CSF1R assessed as... 37141705

Literature References

PubMed DOI Target Context # Activities
37141705 10.1016/j.ejmech.2023.115344 ADMET 9
37141705 10.1016/j.ejmech.2023.115344 Macrophage colony-stimulating factor 1 receptor 6
37141705 10.1016/j.ejmech.2023.115344 Unchecked 3
37141705 10.1016/j.ejmech.2023.115344 No relevant target 1
37141705 10.1016/j.ejmech.2023.115344 BaF3 1

Data from ChEMBL 36 via Core Engine