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Compound Detail

CHEMBL40711

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COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40711
Phase Preclinical
Structure Type MOL
InChI Key WCPPZGPJRHLSKP-UHFFFAOYSA-N

Known Names

ML-253764
3
Targets
25
Activities
2
Assay Types
5
PK Parameters
8
Publications
1
Known Names

Molecular Properties

377.3
MW (Da)
3.73
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18BrFN2O
MW 377.26
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

IC50 13 meas. best 6.99
Ki 12 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 IC50 6.99 6.0592 103.0 12
Mus musculus
CHEMBL375
 IC50 6.99 6.99 103.0 1
Melanocortin receptor 4
CHEMBL259
 Ki 6.92 6.2873 120.0 11
Melanocortin receptor 4
CHEMBL3719
 Ki 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 76.96 ng.hr.mL-1 -
CL 221.67 mL.min-1.kg-1 -
Cmax 31.0 nM Rattus norvegicus
F 4.6 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 IC50 = 103.0 nM 6.99 Antagonist activity at MC4R 18417348
Mus musculus IC50 = 103.0 nM 6.99 Functional antagonism measured by inhibition of cAMP production induced by [NDP]... 15027849
Melanocortin receptor 4 Ki = 120.0 nM 6.92 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 151.0 nM 6.82 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 160.0 nM 6.8 Binding affinity at MC4R 18417348
Melanocortin receptor 4 IC50 = 160.0 nM 6.8 Antagonist activity at the mutant MC4R I125A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 160.0 nM 6.8 Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-M... 15027849
Melanocortin receptor 4 Ki = 160.0 nM 6.8 Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... 15863313
Melanocortin receptor 4 Ki = 160.0 nM 6.8 Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK29... 16451057
Melanocortin receptor 4 Ki = 300.0 nM 6.52 Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 355.0 nM 6.45 Antagonist activity at the mutant MC4R Y287F expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 IC50 = 560.0 nM 6.25 Antagonist activity at the human wild type MC4R expressed in HEK293 cells by cAM... 16451057
Melanocortin receptor 4 Ki = 560.0 nM 6.25 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 708.0 nM 6.15 Antagonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 870.0 nM 6.06 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 890.0 nM 6.05 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 1030.0 nM 5.99 Antagonist activity at the mutant MC4R Y268F expressed in HEK293 cells by cAMP a... 16451057
Melanocortin receptor 4 Ki = 1820.0 nM 5.74 Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 c... 16451057
Melanocortin receptor 4 Ki = 2100.0 nM 5.68 Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 c... 16451057
Melanocortin receptor 4 IC50 = 2708.0 nM 5.57 Antagonist activity at the mutant MC4R Y268A expressed in HEK293 cells by cAMP a... 16451057

Literature References

PubMed DOI Target Context # Activities
16451057 10.1021/jm050780s Melanocortin receptor 4 20
15203150 10.1016/j.bmcl.2004.05.003 ADMET 2
16458508 10.1016/j.bmcl.2006.01.016 Rattus norvegicus 2
18417348 10.1016/j.bmc.2008.03.072 Melanocortin receptor 4 2
15203150 10.1016/j.bmcl.2004.05.003 Rattus norvegicus 1
15027849 10.1021/jm034244g Melanocortin receptor 4 1
15027849 10.1021/jm034244g Mus musculus 1
15863313 10.1016/j.bmcl.2005.03.053 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine