Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL429854

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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 CHEMBL429854
Phase Preclinical
Structure Type MOL
InChI Key MIAUOPQGTJQSKK-GKRYNVPLSA-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 9.3
IC50 5 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL2700
 EC50 9.3 9.3 0.5 1
Melanocortin receptor 4
CHEMBL2700
 IC50 8.77 8.77 1.7 1
Melanocortin receptor 4
CHEMBL259
 EC50 8.68 8.68 2.1 1
Melanocortin receptor 4
CHEMBL259
 IC50 8.4 8.4 4.0 1
Melanocortin receptor 5
CHEMBL4608
 IC50 7.18 7.18 65.3 1
Melanocortin receptor 3
CHEMBL4644
 EC50 7.01 7.01 97.4 1
Melanocortin receptor 5
CHEMBL4608
 EC50 6.99 6.99 101.6 1
Unchecked
CHEMBL612545
 EC50 6.56 6.56 273.6 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 695.0 1
Melanocortin receptor 3
CHEMBL4644
 IC50 5.98 5.98 1050.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 732.83 ng.hr.mL-1 Rattus norvegicus
CL 7.3 mL.min-1.kg-1 Rattus norvegicus
F 24.7 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.5 nM 9.3 Agonist activity at rat MC4R expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 4 IC50 = 1.7 nM 8.77 Binding affinity to rat MC4R 18479920
Melanocortin receptor 4 EC50 = 2.1 nM 8.68 Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 4 IC50 = 4.0 nM 8.4 Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells 18479920
Melanocortin receptor 5 IC50 = 65.3 nM 7.18 Binding affinity to human MC5R 18479920
Melanocortin receptor 3 EC50 = 97.4 nM 7.01 Agonist activity at human MC3R expressed in CHO cells assessed as cAMP release 18479920
Melanocortin receptor 5 EC50 = 101.6 nM 6.99 Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release 18479920
Unchecked EC50 = 273.6 nM 6.56 Agonist activity at human MC1bR expressed in CHO cells assessed as cAMP release 18479920
Unchecked IC50 = 695.0 nM 6.16 Binding affinity to human MC1bR 18479920
Melanocortin receptor 3 IC50 = 1050.0 nM 5.98 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