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Compound Detail

CHEMBL5413452

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

Basic Information

ChEMBL ID CHEMBL5413452
Phase Preclinical
Structure Type MOL
InChI Key VNLHZFSFAHMSBP-PUHABZHSSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

771.7
MW (Da)
-0.10
ALogP
7
HBA
9
HBD
247.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42IN9O5
MW 771.66
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.14

Activity Summary

Kd 4 meas. best 8.1
Ki 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL3719
 Kd 8.1 8.1 7.9 1
Melanocortin receptor 4
CHEMBL3719
 Ki 8.1 8.1 8.0 1
Melanocortin receptor 3
CHEMBL4774
 Kd 7.3 7.3 50.1 1
Melanocortin receptor 3
CHEMBL4774
 Ki 7.3 7.3 50.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Kd 6.6 6.6 251.2 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 Ki 6.6 6.6 250.0 1
Melanocortin receptor 5
CHEMBL4489
 Kd 6.3 6.3 501.2 1
Melanocortin receptor 5
CHEMBL4489
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Kd = 7.943 nM 8.1 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 4 Ki = 8.0 nM 8.1 Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 3 Kd = 50.12 nM 7.3 Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 3 Ki = 50.0 nM 7.3 Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocyte-stimulating hormone receptor Kd = 251.19 nM 6.6 Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio... 37307241
Melanocyte-stimulating hormone receptor Ki = 250.0 nM 6.6 Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 5 Kd = 501.19 nM 6.3 Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 5 Ki = 500.0 nM 6.3 Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition ... 37307241

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine