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Compound Detail

CHEMBL264190

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CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264190
Phase Preclinical
Structure Type BOTH
InChI Key DFCJPPDAOZROBS-FKWFRFQNSA-N
10
Targets
90
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

685.8
MW (Da)
-0.37
ALogP
7
HBA
10
HBD
265.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43N11O5
MW 685.79
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.09

Activity Summary

EC50 73 meas. best 9.03
IC50 15 meas. best 7.2
Kd 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.03 6.9092 0.9 12
Melanocortin receptor 4
CHEMBL3719
 EC50 8.64 7.8946 2.3 13
Melanocortin receptor 5
CHEMBL4489
 EC50 8.52 8.2869 3.0 13
Melanocortin receptor 5
CHEMBL4608
 EC50 8.41 8.41 3.9 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 8.37 7.7933 4.3 3
Melanocortin receptor 4
CHEMBL3719
 Kd 8.3 8.3 5.0 1
Melanocortin receptor 3
CHEMBL4644
 EC50 8.15 8.15 7.1 2
Unchecked
CHEMBL612545
 EC50 8.0 7.41 10.0 2
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.87 7.53 13.4 13
Melanocortin receptor 3
CHEMBL4774
 EC50 7.51 6.8825 31.0 12
Melanocortin receptor 3
CHEMBL4644
 IC50 7.2 7.2 63.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 IC50 6.98 6.7233 105.0 3
Melanocortin receptor 5
CHEMBL4608
 IC50 6.96 6.96 109.0 2
Melanocortin receptor 4
CHEMBL3719
 IC50 6.92 6.795 121.0 2
MCR
CHEMBL614332
 EC50 6.7 6.7 200.0 1
Melanocortin receptor 3
CHEMBL4774
 Kd 6.7 6.7 199.5 1
Melanocortin receptor 4
CHEMBL259
 IC50 6.45 6.045 359.0 4
Melanocyte-stimulating hormone receptor
CHEMBL4077
 IC50 6.41 6.41 388.0 1
Melanocortin receptor 3
CHEMBL4774
 IC50 4.3 4.3 50500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.93 nM 9.03 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 4 EC50 = 1.8 nM 8.74 Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as... 29669202
Melanocortin receptor 4 EC50 = 2.28 nM 8.64 Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocortin receptor 5 EC50 = 3.02 nM 8.52 In vitro agonist potency for Mouse Melanocortin 5 receptor 15857138
Melanocortin receptor 5 EC50 = 3.0 nM 8.52 Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction o... 28453292
Melanocortin receptor 5 EC50 = 3.26 nM 8.49 Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocortin receptor 5 EC50 = 3.46 nM 8.46 Functional activity at the mouse melanocortin 5 receptor 11405661
Melanocortin receptor 5 EC50 = 3.9 nM 8.41 Agonist activity at human MC5R expressed in HEK293 cells after 3 mins by cAMP as... 29679901
Melanocortin receptor 5 EC50 = 3.9 nM 8.41 Agonist activity at human MC5R stably overexpressing in HEK293 cells assessed as... 37133411
Melanocortin receptor 5 EC50 = 4.0 nM 8.4 Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 c... 14643357
Melanocortin receptor 5 EC50 = 4.0 nM 8.4 Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cA... 26005535
Melanocortin receptor 5 EC50 = 3.96 nM 8.4 In vitro activation of mouse recombinant Melanocortin-5 receptor. 12061882
Melanocortin receptor 5 EC50 = 3.96 nM 8.4 Agonist activity towards mouse Melanocortin-5 receptor (mMC5R) 12086493
Melanocortin receptor 5 EC50 = 4.2 nM 8.38 Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... 33886285
Melanocyte-stimulating hormone receptor EC50 = 4.3 nM 8.37 Agonist activity at human MC1R expressed in HEK293 cells after 3 mins by cAMP as... 29679901
Melanocyte-stimulating hormone receptor EC50 = 4.3 nM 8.37 Agonist activity at human MC1R stably overexpressing in HEK293 cells assessed as... 37133411
Melanocortin receptor 5 EC50 = 4.6 nM 8.34 Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells af... 25699138
Melanocortin receptor 4 Kd = 5.012 nM 8.3 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as effect o... 18800761
Melanocortin receptor 4 EC50 = 5.4 nM 8.27 Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells af... 25699138
Melanocortin receptor 4 EC50 = 5.5 nM 8.26 Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells asse... 33886285

Literature References

PubMed DOI Target Context # Activities
24517312 10.1021/jm500064t Melanocortin receptor 4 7
29669202 10.1021/acs.jmedchem.8b00238 Melanocortin receptor 4 5
37133411 10.1021/acs.jmedchem.2c01794 Melanocortin receptor 5 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocyte-stimulating hormone receptor 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 3 4
37133411 10.1021/acs.jmedchem.2c01794 Melanocortin receptor 3 4
29679901 10.1016/j.ejmech.2018.04.021 Melanocortin receptor 3 4
29679901 10.1016/j.ejmech.2018.04.021 Melanocortin receptor 5 4
37133411 10.1021/acs.jmedchem.2c01794 Melanocyte-stimulating hormone receptor 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 4 4
18800761 10.1021/jm800291b Unchecked 4
29679901 10.1016/j.ejmech.2018.04.021 Melanocortin receptor 4 4
37133411 10.1021/acs.jmedchem.2c01794 Melanocortin receptor 4 4
29679901 10.1016/j.ejmech.2018.04.021 Melanocyte-stimulating hormone receptor 4
7752197 10.1021/jm00010a018 Unchecked 4
18800761 10.1021/jm800291b Melanocortin receptor 4 3
18800761 10.1021/jm800291b Melanocortin receptor 3 3
28453292 10.1021/acs.jmedchem.7b00301 Melanocortin receptor 4 2
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 5 2
28453292 10.1021/acs.jmedchem.7b00301 Melanocortin receptor 3 2

Data from ChEMBL 36 via Core Engine