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Compound Detail

CHEMBL5421386

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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](CCCN)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421386
Phase Preclinical
Structure Type MOL
InChI Key YEMGKUJZEBAMPK-ZXYZSCNASA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

799.7
MW (Da)
0.68
ALogP
7
HBA
9
HBD
247.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46IN9O5
MW 799.72
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.07

Activity Summary

Kd 4 meas. best 8.8
Ki 4 meas. best 8.8
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL3719
 Kd 8.8 8.8 1.6 1
Melanocortin receptor 4
CHEMBL3719
 Ki 8.8 8.8 1.6 1
Melanocortin receptor 3
CHEMBL4774
 Kd 7.4 7.4 39.8 1
Melanocortin receptor 3
CHEMBL4774
 Ki 7.4 7.4 40.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Kd 6.4 6.4 398.1 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Ki 6.4 6.4 400.0 1
Melanocortin receptor 5
CHEMBL4489
 Kd 6.4 6.4 398.1 1
Melanocortin receptor 5
CHEMBL4489
 Ki 6.4 6.4 400.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Kd = 1.585 nM 8.8 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 4 Ki = 1.6 nM 8.8 Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 3 Kd = 39.81 nM 7.4 Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 3 Ki = 40.0 nM 7.4 Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocyte-stimulating hormone receptor Kd = 398.11 nM 6.4 Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 5 Kd = 398.11 nM 6.4 Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reductio... 37307241
Melanocyte-stimulating hormone receptor Ki = 400.0 nM 6.4 Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 5 Ki = 400.0 nM 6.4 Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocyte-stimulating hormone receptor EC50 = 3000.0 nM 5.52 Partial agonist activity against mouse MC1R expressed in HEK293 cells assessed a... 37307241

Literature References

PubMed DOI Target Context # Activities
37307241 10.1021/acs.jmedchem.3c00432 Unchecked 6
37307241 10.1021/acs.jmedchem.3c00432 Melanocyte-stimulating hormone receptor 4
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 ADMET 1

Data from ChEMBL 36 via Core Engine