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Compound Detail

CHEMBL365940

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N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365940
Phase Preclinical
Structure Type MOL
InChI Key YFNSNDGQKLOJEG-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
4.61
ALogP
5
HBA
2
HBD
61.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30Cl2N4OS
MW 517.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.70

Activity Summary

Ki 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 94.0 nM 7.03 Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... 15863313

Literature References

PubMed DOI Target Context # Activities
15863313 10.1016/j.bmcl.2005.03.053 Melanocortin receptor 4 2

Data from ChEMBL 36 via Core Engine