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Compound Detail

CHEMBL1210311

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CCC(C)(CCN1CCC(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210311
Phase Preclinical
Structure Type MOL
InChI Key UAQBKXULTPZUGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.7
MW (Da)
5.44
ALogP
4
HBA
0
HBD
45.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42FN3O2
MW 483.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide S receptor
CHEMBL5162
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide S receptor IC50 = 14.0 nM 7.85 Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells a... 20510609

Literature References

PubMed DOI Target Context # Activities
20510609 10.1016/j.bmcl.2010.04.143 ATP-dependent translocase ABCB1 2
20510609 10.1016/j.bmcl.2010.04.143 Neuropeptide S receptor 1
20510609 10.1016/j.bmcl.2010.04.143 Plasma 1

Data from ChEMBL 36 via Core Engine