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Compound Detail

CHEMBL2030146

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OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030146
Phase Preclinical
Structure Type MOL
InChI Key KNEHEONFWQDOFW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
6.05
ALogP
2
HBA
2
HBD
35.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N2OS
MW 470.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 6.75 6.75 178.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 IC50 = 178.0 nM 6.75 Antagonist activity at neuropeptide Y receptor Y2 22607676

Literature References

PubMed DOI Target Context # Activities
22607676 10.1016/j.bmcl.2012.04.107 Neuropeptide Y receptor type 2 1
22607676 10.1016/j.bmcl.2012.04.107 Neuropeptide Y receptor type 1 1

Data from ChEMBL 36 via Core Engine