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Compound Detail

CHEMBL214585

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O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214585
Phase Preclinical
Structure Type MOL
InChI Key BMVVLXNEZZJMOQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.54
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23FN2O5
MW 450.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 8 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 7.8067 1.0 3
Melanin-concentrating hormone receptor
CHEMBL2111437
 IC50 7.82 7.63 15.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.0267 7870.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 140000.0 ng.hr.mL-1 Mus musculus
AUC 113000.0 ng.hr.mL-1 Mus musculus
AUC 4.85 ug h/g Mus musculus
AUC 8.26 ug h/g Mus musculus
Cmax 33298.55 nM Mus musculus
Cmax 34408.51 nM Mus musculus
Cmax 0.686 ug/g Mus musculus
Cmax 1.43 ug/g Mus musculus
T1/2 4.5 hr Mus musculus
T1/2 3.6 hr Mus musculus
T1/2 5.7 hr Mus musculus
T1/2 4.1 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 = 1.0 nM 9.0 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Melanin-concentrating hormone receptor 1 IC50 = 5.0 nM 8.3 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Melanin-concentrating hormone receptor IC50 = 15.0 nM 7.82 Inhibition of MCH-mediated calcium release in IMR-32 cells 17188866
Melanin-concentrating hormone receptor IC50 = 36.0 nM 7.44 Inhibition of MCH-mediated calcium release in IMR-32 cells 17188866
Melanin-concentrating hormone receptor 1 IC50 = 760.0 nM 6.12 Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7870.0 nM 5.1 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9310.0 nM 5.03 Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates 17188866
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11200.0 nM 4.95 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 17
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
17188866 10.1016/j.bmcl.2006.11.061 Melanin-concentrating hormone receptor 2 1
17188866 10.1016/j.bmcl.2006.11.061 Somatostatin receptor 1
17188866 10.1016/j.bmcl.2006.11.061 Opioid receptors; mu/kappa/delta 1

Data from ChEMBL 36 via Core Engine