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Compound Detail

CHEMBL178707

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CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178707
Phase Preclinical
Structure Type MOL
InChI Key GXAQELJVODWLDD-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
5.41
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN2O
MW 402.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 8.26
Ki 2 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.26 7.6789 5.5 9
Melanin-concentrating hormone receptor 1
CHEMBL344
 Ki 8.26 7.84 5.5 2
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 5.5 nM 8.26 Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells 15267235
Melanin-concentrating hormone receptor 1 IC50 = 5.5 nM 8.26 Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell... 19773162
Melanin-concentrating hormone receptor 1 IC50 = 5.5 nM 8.26 Displacement of [125I]MCH from human MCHR1 expressed in CHO cells by competition... 21190859
Melanin-concentrating hormone receptor 1 IC50 = 5.5 nM 8.26 Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells 21975069
Melanin-concentrating hormone receptor 1 Ki = 5.5 nM 8.26 Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) rece... 15686900
Melanin-concentrating hormone receptor 1 IC50 = 14.0 nM 7.85 Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins... 21856163
Melanin-concentrating hormone receptor 1 IC50 = 19.0 nM 7.72 Antagonist activity at MCH1R by [35S]GTPgammaS binding assay 19290642
Melanin-concentrating hormone receptor 1 IC50 = 24.0 nM 7.62 Displacement of [125I]-MCH from rat MCHR1 expressed in CHO cells after 60 mins b... 21856163
Melanin-concentrating hormone receptor 1 Ki = 38.0 nM 7.42 Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed i... 17448659
Melanin-concentrating hormone receptor 1 IC50 = 43.0 nM 7.37 Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition... 21856163
Melanin-concentrating hormone receptor 1 IC50 = 85.0 nM 7.07 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 872.0 nM 6.06 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943

Literature References

PubMed DOI Target Context # Activities
21856163 10.1016/j.bmc.2011.07.038 Melanin-concentrating hormone receptor 1 3
15341943 10.1016/j.bmcl.2004.07.034 Melanin-concentrating hormone receptor 1 2
15686900 10.1016/j.bmcl.2004.12.036 Melanin-concentrating hormone receptor 1 1
15267235 10.1021/jm040762v Melanin-concentrating hormone receptor 1 1
15801820 10.1021/jm049035q Rattus norvegicus 1
17448659 10.1016/j.bmcl.2007.04.012 Melanin-concentrating hormone receptor 1 1
19290642 10.1021/jm8016199 Melanin-concentrating hormone receptor 1 1
19773162 10.1016/j.bmcl.2009.09.003 Melanin-concentrating hormone receptor 1 1
21190859 10.1016/j.bmc.2010.12.002 Melanin-concentrating hormone receptor 1 1
21190859 10.1016/j.bmc.2010.12.002 Mus musculus 1
21856163 10.1016/j.bmc.2011.07.038 Mus musculus 1
21975069 10.1016/j.bmc.2011.09.007 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine