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

CHEMBL4866219

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(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866219
Phase Preclinical
Structure Type MOL
InChI Key GQIQWHJELWBNLI-ITGKQZKFSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

813.7
MW (Da)
1.07
ALogP
7
HBA
9
HBD
247.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48IN9O5
MW 813.74
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness -0.06

Activity Summary

Kd 6 meas. best 8.0
Ki 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 3
CHEMBL4774
 Kd 8.0 7.1 10.0 3
Melanocortin receptor 3
CHEMBL4774
 Ki 8.0 7.1 10.0 3
Melanocortin receptor 4
CHEMBL3719
 Kd 7.7 7.7 19.9 1
Melanocortin receptor 4
CHEMBL3719
 Ki 7.7 7.7 20.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Kd 6.2 6.2 631.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Ki 6.2 6.2 630.0 1
Melanocortin receptor 5
CHEMBL4489
 Kd 5.9 5.9 1258.9 1
Melanocortin receptor 5
CHEMBL4489
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 3 Kd = 10.0 nM 8.0 Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... 34592820
Melanocortin receptor 3 Ki = 10.0 nM 8.0 Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... 34592820
Melanocortin receptor 4 Kd = 19.95 nM 7.7 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 4 Ki = 20.0 nM 7.7 Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 3 Kd = 158.49 nM 6.8 Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells a... 34592820
Melanocortin receptor 3 Ki = 160.0 nM 6.8 Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells a... 34592820
Melanocortin receptor 3 Kd = 316.23 nM 6.5 Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 3 Ki = 320.0 nM 6.5 Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocyte-stimulating hormone receptor Kd = 630.96 nM 6.2 Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio... 37307241
Melanocyte-stimulating hormone receptor Ki = 630.0 nM 6.2 Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 5 Kd = 1258.93 nM 5.9 Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 5 Ki = 1300.0 nM 5.89 Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition ... 37307241

Literature References

PubMed DOI Target Context # Activities
34592820 10.1021/acs.jmedchem.1c01417 Melanocortin receptor 3 5
37307241 10.1021/acs.jmedchem.3c00432 Melanocyte-stimulating hormone receptor 3
37307241 10.1021/acs.jmedchem.3c00432 Melanocortin receptor 3 3
37307241 10.1021/acs.jmedchem.3c00432 Melanocortin receptor 4 3
37307241 10.1021/acs.jmedchem.3c00432 Melanocortin receptor 5 3
37307241 10.1021/acs.jmedchem.3c00432 Unchecked 3
34592820 10.1021/acs.jmedchem.1c01417 Melanocyte-stimulating hormone receptor 1
34592820 10.1021/acs.jmedchem.1c01417 Melanocortin receptor 5 1
34592820 10.1021/acs.jmedchem.1c01417 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine