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Compound Detail

CHEMBL2371147

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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@]1(C(N)=O)CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2371147
Phase Preclinical
Structure Type BOTH
InChI Key FKKJYDBNNXYKOI-JPWDMULGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

672.8
MW (Da)
-0.75
ALogP
7
HBA
8
HBD
252.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44N10O5
MW 672.79
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 0.11

Activity Summary

EC50 8 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 5
CHEMBL4489
 EC50 6.75 6.385 180.0 2
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 6.17 6.165 680.0 2
Melanocortin receptor 4
CHEMBL3719
 EC50 5.46 5.26 3460.0 2
Melanocortin receptor 3
CHEMBL4774
 EC50 5.0 4.735 9900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 5 EC50 = 180.0 nM 6.75 Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells 12477357
Melanocyte-stimulating hormone receptor EC50 = 680.0 nM 6.17 Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells 12477357
Melanocyte-stimulating hormone receptor EC50 = 700.0 nM 6.16 Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells 12477357
Melanocortin receptor 5 EC50 = 960.0 nM 6.02 Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells 12477357
Melanocortin receptor 4 EC50 = 3460.0 nM 5.46 Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells 12477357
Melanocortin receptor 4 EC50 = 8800.0 nM 5.06 Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells 12477357
Melanocortin receptor 3 EC50 = 9900.0 nM 5.0 Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cel... 12477357
Melanocortin receptor 3 EC50 = 33500.0 nM 4.47 Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cel... 12477357

Literature References

PubMed DOI Target Context # Activities
12477357 10.1021/jm020296e Melanocyte-stimulating hormone receptor 2
12477357 10.1021/jm020296e Melanocortin receptor 3 2
12477357 10.1021/jm020296e Melanocortin receptor 4 2
12477357 10.1021/jm020296e Melanocortin receptor 5 2

Data from ChEMBL 36 via Core Engine