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Compound Detail

CHEMBL255286

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CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Br)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255286
Phase Preclinical
Structure Type MOL
InChI Key MIAUOPQGTJQSKK-XQFUHLNNSA-N
5
Targets
10
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

621.0
MW (Da)
7.05
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40BrClFN3O2
MW 621.04
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -1.05

Activity Summary

EC50 5 meas. best 7.99
IC50 5 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL2700
 IC50 8.82 8.82 1.5 1
Melanocortin receptor 4
CHEMBL259
 IC50 8.39 8.39 4.1 1
Melanocortin receptor 4
CHEMBL2700
 EC50 7.99 7.99 10.3 1
Melanocortin receptor 4
CHEMBL259
 EC50 7.87 7.87 13.4 1
Melanocortin receptor 5
CHEMBL4608
 IC50 6.55 6.55 280.3 1
Melanocortin receptor 5
CHEMBL4608
 EC50 6.34 6.34 455.0 1
Melanocortin receptor 3
CHEMBL4644
 EC50 6.04 6.04 917.5 1
Unchecked
CHEMBL612545
 EC50 5.97 5.97 1065.0 1
Melanocortin receptor 3
CHEMBL4644
 IC50 5.53 5.53 2951.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 745.25 ng.hr.mL-1 Rattus norvegicus
CL 9.12 mL.min-1.kg-1 Rattus norvegicus
F 34.3 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 IC50 = 1.5 nM 8.82 Binding affinity to rat MC4R 18479920
Melanocortin receptor 4 IC50 = 4.1 nM 8.39 Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells 18479920
Melanocortin receptor 4 EC50 = 10.3 nM 7.99 Agonist activity at rat MC4R expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 4 EC50 = 13.4 nM 7.87 Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 5 IC50 = 280.3 nM 6.55 Binding affinity to human MC5R 18479920
Melanocortin receptor 5 EC50 = 455.0 nM 6.34 Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release 18479920
Melanocortin receptor 3 EC50 = 917.5 nM 6.04 Agonist activity at human MC3R expressed in CHO cells assessed as cAMP release 18479920
Unchecked EC50 = 1065.0 nM 5.97 Agonist activity at human MC1bR expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 3 IC50 = 2951.0 nM 5.53 Binding affinity to human MC3R 18479920

Literature References

PubMed DOI Target Context # Activities
18479920 10.1016/j.bmcl.2008.04.049 Melanocortin receptor 4 6
18479920 10.1016/j.bmcl.2008.04.049 Unchecked 3
18479920 10.1016/j.bmcl.2008.04.049 Melanocortin receptor 3 3
18479920 10.1016/j.bmcl.2008.04.049 Melanocortin receptor 5 3
18479920 10.1016/j.bmcl.2008.04.049 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine