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Compound Detail

CHEMBL236802

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CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236802
Phase Preclinical
Structure Type MOL
InChI Key DPOBFORUNAFOOI-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
4.72
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30Cl2N4O
MW 449.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 260.0 nM 6.58 Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells 17994683

Literature References

PubMed DOI Target Context # Activities
17994683 10.1021/jm701137s Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine