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

CHEMBL386281

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
O=C(NC1CCN(Cc2ccc3ccc(=O)oc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386281
Phase Preclinical
Structure Type MOL
InChI Key OKJKIOJUDZFVDL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.43
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.48
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 C25H21FN2O5
MW 448.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.0 9.0 1.0 1
Melanin-concentrating hormone receptor
CHEMBL2111437
 IC50 7.34 7.34 46.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.29 4.29 51100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 1.0 nM 9.0 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17234405
Melanin-concentrating hormone receptor IC50 = 46.0 nM 7.34 Inhibition of MCH-mediated calcium release in IMR-32 cells 17234405
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 51100.0 nM 4.29 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17234405

Literature References

PubMed DOI Target Context # Activities
17234405 10.1016/j.bmcl.2006.11.065 Unchecked 2
17234405 10.1016/j.bmcl.2006.11.065 Histamine H1 receptor 1
17234405 10.1016/j.bmcl.2006.11.065 Adrenergic receptor alpha-2 1
17234405 10.1016/j.bmcl.2006.11.065 Voltage-gated L-type calcium channel 1
17234405 10.1016/j.bmcl.2006.11.065 Adrenergic receptor alpha-1 1
17234405 10.1016/j.bmcl.2006.11.065 No relevant target 1
17234405 10.1016/j.bmcl.2006.11.065 Melanin-concentrating hormone receptor 1 1
17234405 10.1016/j.bmcl.2006.11.065 Sigma non-opioid intracellular receptor 1 1
17234405 10.1016/j.bmcl.2006.11.065 Voltage-gated inwardly rectifying potassium channel KCNH2 1
17234405 10.1016/j.bmcl.2006.11.065 Sodium-dependent dopamine transporter 1
17234405 10.1016/j.bmcl.2006.11.065 Kappa-type opioid receptor 1
17234405 10.1016/j.bmcl.2006.11.065 Beta-2 adrenergic receptor 1
17234405 10.1016/j.bmcl.2006.11.065 Adenosine receptor A1 1
17234405 10.1016/j.bmcl.2006.11.065 5-hydroxytryptamine receptor 2A 1
17234405 10.1016/j.bmcl.2006.11.065 5-hydroxytryptamine receptor 1B 1
17234405 10.1016/j.bmcl.2006.11.065 Histamine H2 receptor 1
17234405 10.1016/j.bmcl.2006.11.065 Sodium-dependent noradrenaline transporter 1
17234405 10.1016/j.bmcl.2006.11.065 D(1A) dopamine receptor 1
17234405 10.1016/j.bmcl.2006.11.065 Muscarinic acetylcholine receptor M1 1
17234405 10.1016/j.bmcl.2006.11.065 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine