Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL215661

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215661
Phase Preclinical
Structure Type MOL
InChI Key PHWDAICGTWFRGW-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.77
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.61
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 C26H26FN3O4
MW 463.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.52 7.5033 3.0 3
Melanin-concentrating hormone receptor
CHEMBL2111437
 IC50 7.58 7.415 26.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.81 4.6133 15600.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 41600.0 ng.hr.mL-1 Mus musculus
AUC 3760.0 ng.hr.mL-1 Mus musculus
AUC - ug h/g Mus musculus
AUC 0.043 ug h/g Mus musculus
Cmax 31498.78 nM Mus musculus
Cmax 3042.01 nM Mus musculus
Cmax - ug/g Mus musculus
Cmax 0.017 ug/g Mus musculus
T1/2 2.3 hr Mus musculus
T1/2 1.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Melanin-concentrating hormone receptor 1 IC50 = 4.0 nM 8.4 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Melanin-concentrating hormone receptor IC50 = 26.0 nM 7.58 Inhibition of MCH-mediated calcium release in IMR-32 cells 17188866
Melanin-concentrating hormone receptor IC50 = 56.0 nM 7.25 Inhibition of MCH-mediated calcium release in IMR-32 cells 17188866
Melanin-concentrating hormone receptor 1 IC50 = 2570.0 nM 5.59 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15600.0 nM 4.81 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27200.0 nM 4.57 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 34800.0 nM 4.46 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17188866

Literature References

PubMed DOI Target Context # Activities
17188866 10.1016/j.bmcl.2006.11.061 Mus musculus 10
17188866 10.1016/j.bmcl.2006.11.061 Voltage-gated inwardly rectifying potassium channel KCNH2 3
17188866 10.1016/j.bmcl.2006.11.061 Melanin-concentrating hormone receptor 1 3
17188866 10.1016/j.bmcl.2006.11.061 Melanin-concentrating hormone receptor 3

Data from ChEMBL 36 via Core Engine