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Compound Detail

CHEMBL2029960

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CC(C)Oc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029960
Phase Preclinical
Structure Type MOL
InChI Key DEFHOWIBQFXYEU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.82
ALogP
3
HBA
2
HBD
44.7
PSA (Ų)
0.45
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 C28H32N2O2S
MW 460.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.75 5.75 1770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 IC50 = 1770.0 nM 5.75 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