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Compound Detail

CHEMBL3629347

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CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=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(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629347
Phase Preclinical
Structure Type MOL
InChI Key UAHFGYDRQSXQEB-DZZRGNEZSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1646.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C78H111N21O19
MW 1646.87

Activity Summary

EC50 8 meas. best 10.72
IC50 1 meas. best 9.8
Ki 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 10.72 10.56 0.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 9.85 9.85 0.1 1
Melanocortin receptor 4
CHEMBL259
 IC50 9.8 9.8 0.2 1
Melanocortin receptor 5
CHEMBL4489
 EC50 9.74 9.655 0.2 2
Melanocortin receptor 3
CHEMBL4774
 EC50 9.66 9.65 0.2 2
Melanocortin receptor 4
CHEMBL3719
 EC50 9.47 9.4 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor EC50 = 0.019 nM 10.72 Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells by A... 26433448
Melanocyte-stimulating hormone receptor EC50 = 0.04 nM 10.4 Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 2 hrs by ... 26555357
Melanocortin receptor 4 Ki = 0.14 nM 9.85 Inhibition of human recombinant melanocortin 4 receptor expressed in CHO cells 27997171
Melanocortin receptor 4 IC50 = 0.16 nM 9.8 Inhibition of human recombinant melanocortin 4 receptor expressed in CHO cells 27997171
Melanocortin receptor 5 EC50 = 0.18 nM 9.74 Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 2 hrs by ... 26555357
Melanocortin receptor 3 EC50 = 0.22 nM 9.66 Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells by A... 26433448
Melanocortin receptor 3 EC50 = 0.23 nM 9.64 Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 2 hrs by ... 26555357
Melanocortin receptor 5 EC50 = 0.27 nM 9.57 Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells by A... 26433448
Melanocortin receptor 4 EC50 = 0.34 nM 9.47 Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells by A... 26433448
Melanocortin receptor 4 EC50 = 0.47 nM 9.33 Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 2 hrs by ... 26555357

Literature References

PubMed DOI Target Context # Activities
27997171 10.1021/acs.jmedchem.6b01422 Melanocortin receptor 4 2
26433448 10.1016/j.bmcl.2015.09.046 Melanocortin receptor 5 1
26433448 10.1016/j.bmcl.2015.09.046 Melanocortin receptor 4 1
26433448 10.1016/j.bmcl.2015.09.046 Melanocortin receptor 3 1
26433448 10.1016/j.bmcl.2015.09.046 Melanocyte-stimulating hormone receptor 1
26555357 10.1016/j.bmcl.2015.10.095 Melanocyte-stimulating hormone receptor 1
26555357 10.1016/j.bmcl.2015.10.095 Melanocortin receptor 3 1
26555357 10.1016/j.bmcl.2015.10.095 Melanocortin receptor 4 1
26555357 10.1016/j.bmcl.2015.10.095 Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine