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Compound Detail

CHEMBL208553

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NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCCO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208553
Phase Preclinical
Structure Type MOL
InChI Key UTCZWFMPHRULRN-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
1.20
ALogP
7
HBA
4
HBD
123.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32Cl2N6O3
MW 523.47
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 520.0 nM 6.28 Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells 16697187

Literature References

PubMed DOI Target Context # Activities
16697187 10.1016/j.bmcl.2006.04.069 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine