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Compound Detail

CHEMBL363664

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Nc1ccc2cccc(OCCCNCc3ccc(Cl)c(C(F)(F)F)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363664
Phase Preclinical
Structure Type MOL
InChI Key ZAGUWHNFSLUBMV-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.8
MW (Da)
5.05
ALogP
4
HBA
2
HBD
60.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClF3N3O
MW 409.84
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.3 7.48 5.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 9965.0 ng.hr.mL-1 Mus musculus
AUC 9521.0 ng.hr.mL-1 Mus musculus
AUC 9521.0 ng.hr.mL-1 Mus musculus
T1/2 8.9 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 = 5.0 nM 8.3 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 5.0 nM 8.3 Concentration required to inhibit binding of [125I]MCH radioligand to human Mela... 15341944
Melanin-concentrating hormone receptor 1 IC50 = 220.0 nM 6.66 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 220.0 nM 6.66 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 ADMET 4
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