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Compound Detail

CHEMBL182261

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Nc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182261
Phase Preclinical
Structure Type MOL
InChI Key DXLYZIDAWUFPLS-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
3.67
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.66
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 C19H18ClN3O2
MW 355.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 9.4 8.6475 0.4 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 11.0 ng.hr.mL-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 = 0.4 nM 9.4 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Concentration required to inhibit binding of [125I]MCH radioligand to human Mela... 15341944
Melanin-concentrating hormone receptor 1 IC50 = 7.0 nM 8.15 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341944

Literature References

PubMed DOI Target Context # Activities
15341943 10.1016/j.bmcl.2004.07.034 Melanin-concentrating hormone receptor 1 2
15341944 10.1016/j.bmcl.2004.07.035 Melanin-concentrating hormone receptor 1 2
15341944 10.1016/j.bmcl.2004.07.035 ADMET 2

Data from ChEMBL 36 via Core Engine