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Compound Detail

CHEMBL481806

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CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481806
Phase Preclinical
Structure Type MOL
InChI Key IBHNEKVLDKCEQY-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.51
ALogP
6
HBA
2
HBD
83.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F2N5O2
MW 441.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.66

Activity Summary

IC50 6 meas. best 8.22
Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.22 8.22 6.0 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Ki 8.1 8.1 8.0 1
NIH3T3
CHEMBL614822
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3500.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.85 4.85 14000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.64 4.64 23000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.11 - -
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 6.0 nM 8.22 Inhibition of CSF1R 19114305
Macrophage colony-stimulating factor 1 receptor IC50 = 6.0 nM 8.22 Inhibition of CSF1R (unknown origin) 38330850
Macrophage colony-stimulating factor 1 receptor Ki = 8.0 nM 8.1 Binding affinity to CSF1R (unknown origin) assessed as inhibition constant 38330850
NIH3T3 IC50 = 230.0 nM 6.64 Antiproliferative activity against CSF-1-stimulated mouse 3T3 cells expressing C... 23842474
Unchecked IC50 = 3500.0 nM 5.46 Inhibition of dog cardiomyocyte calcium channel L-type, phenylalkylamine 23842474
Sodium channel protein type 5 subunit alpha IC50 = 14000.0 nM 4.85 Inhibition of human Nav1.5 23842474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 23000.0 nM 4.64 Inhibition of human ERG 23842474

Literature References

PubMed DOI Target Context # Activities
19114305 10.1016/j.bmcl.2008.12.044 Rattus norvegicus 4
38330850 10.1016/j.bmc.2024.117628 Macrophage colony-stimulating factor 1 receptor 2
23842474 10.1016/j.bmcl.2013.06.031 Unchecked 2
23842474 10.1016/j.bmcl.2013.06.031 Cavia porcellus 2
19114305 10.1016/j.bmcl.2008.12.044 Macrophage colony-stimulating factor 1 receptor 2
19114305 10.1016/j.bmcl.2008.12.044 Mus musculus 2
19114305 10.1016/j.bmcl.2008.12.044 No relevant target 1
19114305 10.1016/j.bmcl.2008.12.044 NUAK family SNF1-like kinase 1 1
19114305 10.1016/j.bmcl.2008.12.044 ALK tyrosine kinase receptor 1
19114305 10.1016/j.bmcl.2008.12.044 Ribosomal protein S6 kinase alpha-1 1
19114305 10.1016/j.bmcl.2008.12.044 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23842474 10.1016/j.bmcl.2013.06.031 ADMET 1
23842474 10.1016/j.bmcl.2013.06.031 Alpha-2A adrenergic receptor 1
23842474 10.1016/j.bmcl.2013.06.031 Alpha-1D adrenergic receptor 1
23842474 10.1016/j.bmcl.2013.06.031 Alpha-1A adrenergic receptor 1
19114305 10.1016/j.bmcl.2008.12.044 ADMET 1
23842474 10.1016/j.bmcl.2013.06.031 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23842474 10.1016/j.bmcl.2013.06.031 Sodium channel protein type 5 subunit alpha 1
23842474 10.1016/j.bmcl.2013.06.031 NIH3T3 1
19114305 10.1016/j.bmcl.2008.12.044 NIH3T3 1

Data from ChEMBL 36 via Core Engine