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Compound Detail

CHEMBL5417913

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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](Cc1c[nH]cn1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417913
Phase Preclinical
Structure Type MOL
InChI Key UGNYHTRDBISTGJ-MBEDZMRZSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

822.7
MW (Da)
0.90
ALogP
7
HBA
9
HBD
250.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43IN10O5
MW 822.71
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -0.18

Activity Summary

Kd 4 meas. best 7.8
Ki 4 meas. best 7.8
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL3719
 Kd 7.8 7.8 15.8 1
Melanocortin receptor 4
CHEMBL3719
 Ki 7.8 7.8 16.0 1
Melanocortin receptor 3
CHEMBL4774
 Kd 7.0 7.0 100.0 1
Melanocortin receptor 3
CHEMBL4774
 Ki 7.0 7.0 100.0 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
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 6.4 6.4 400.0 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 4 Kd = 15.85 nM 7.8 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 4 Ki = 16.0 nM 7.8 Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 3 Kd = 100.0 nM 7.0 Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 3 Ki = 100.0 nM 7.0 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
Melanocyte-stimulating hormone receptor EC50 = 400.0 nM 6.4 Partial agonist activity against mouse MC1R expressed in HEK293 cells assessed a... 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
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

Data from ChEMBL 36 via Core Engine