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Compound Detail

CHEMBL179501

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O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179501
Phase Preclinical
Structure Type MOL
InChI Key OMZPZOSWJGZBRV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
16
PK Parameters
10
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
4.89
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O2
MW 454.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.85 8.6275 1.4 4
Melanin-concentrating hormone receptor 1
CHEMBL4730
 IC50 8.85 8.85 1.4 1
Melanin-concentrating hormone receptor
CHEMBL2111437
 IC50 7.96 7.96 11.0 1
IMR-32
CHEMBL614585
 IC50 7.96 7.96 11.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.12 ug hr-1 g-1 Mus musculus
AUC 1.33 ug hr-1 g-1 Mus musculus
AUC 2120.0 ng.hr.mL-1 Mus musculus
AUC 1330.0 ng.hr.mL-1 Mus musculus
Cmax 369.58 nM Mus musculus
Cmax 252.99 nM Mus musculus
Cmax 0.858 nM Mus musculus
Cmax 15.44 nM Mus musculus
Cmax 1812.7 nM Mus musculus
Cmax 512.57 nM Mus musculus
Cmax 4.906 nM Mus musculus
Cmax 11.77 nM Mus musculus
Cmax 177.0 ng g-1 Mus musculus
Cmax 29.0 ng g-1 Mus musculus
Cmax 1311.13 nM Mus musculus
Cmax 177.0 ng g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 1.4 nM 8.85 Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-3... 15743174
Melanin-concentrating hormone receptor 1 IC50 = 1.4 nM 8.85 Inhibitory concentration against Melanin-concentrating hormone receptor 1 in die... 15911251
Melanin-concentrating hormone receptor 1 IC50 = 1.4 nM 8.85 Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells 16570930
Melanin-concentrating hormone receptor 1 IC50 = 1.4 nM 8.85 Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition... 21190859
Melanin-concentrating hormone receptor 1 IC50 = 11.0 nM 7.96 Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release i... 15743174
Melanin-concentrating hormone receptor IC50 = 11.0 nM 7.96 Inhibition of Melanin-concentrating hormone (MCH) mediated [Ca2+] release in IMR... 15911251
IMR-32 IC50 = 11.0 nM 7.96 Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR assay 16570930

Literature References

PubMed DOI Target Context # Activities
15743174 10.1021/jm0490890 ADMET 12
15743174 10.1021/jm0490890 Mus musculus 4
15911251 10.1016/j.bmcl.2005.03.114 ADMET 4
15743174 10.1021/jm0490890 Melanin-concentrating hormone receptor 1 2
16570930 10.1021/jm0512286 Rattus norvegicus 2
15911251 10.1016/j.bmcl.2005.03.114 Melanin-concentrating hormone receptor 1 1
15911251 10.1016/j.bmcl.2005.03.114 Melanin-concentrating hormone receptor 1
16570930 10.1021/jm0512286 IMR-32 1
16570930 10.1021/jm0512286 Melanin-concentrating hormone receptor 1 1
21190859 10.1016/j.bmc.2010.12.002 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine