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Compound Detail

CHEMBL250729

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COc1ccc2nc(N[C@H]3CC[C@H](N(C)Cc4ccsc4)C3)cc(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250729
Phase Preclinical
Structure Type MOL
InChI Key FPUWDUFLYOHURX-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.6
MW (Da)
5.08
ALogP
5
HBA
1
HBD
37.4
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3OS
MW 381.55
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 6.92 6.92 119.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 119.0 nM 6.92 Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells 17532215

Literature References

PubMed DOI Target Context # Activities
17532215 10.1016/j.bmcl.2007.05.034 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine