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Compound Detail

CHEMBL481008

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CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481008
Phase Preclinical
Structure Type MOL
InChI Key KOGCUICFFHZSOM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
4.53
ALogP
6
HBA
2
HBD
83.7
PSA (Ų)
0.55
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 C23H25Cl2N5O2
MW 474.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 7.22 7.22 60.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.1 8000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.05 5.05 9000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.02 - -
T1/2 0.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 60.0 nM 7.22 Antiproliferative activity against CSF-1-stimulated mouse 3T3 cells expressing C... 23842474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8000.0 nM 5.1 Inhibition of human ERG 23842474
Sodium channel protein type 5 subunit alpha IC50 = 9000.0 nM 5.05 Inhibition of human Nav1.5 23842474

Literature References

PubMed DOI Target Context # Activities
19114305 10.1016/j.bmcl.2008.12.044 Rattus norvegicus 4
19114305 10.1016/j.bmcl.2008.12.044 Mus musculus 2
19114305 10.1016/j.bmcl.2008.12.044 NIH3T3 1
19114305 10.1016/j.bmcl.2008.12.044 ADMET 1
19114305 10.1016/j.bmcl.2008.12.044 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19114305 10.1016/j.bmcl.2008.12.044 No relevant target 1
19114305 10.1016/j.bmcl.2008.12.044 Macrophage colony-stimulating factor 1 receptor 1
23842474 10.1016/j.bmcl.2013.06.031 Alpha-1A adrenergic receptor 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 Unchecked 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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23842474 10.1016/j.bmcl.2013.06.031 NIH3T3 1

Data from ChEMBL 36 via Core Engine