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Compound Detail

CHEMBL271187

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CC(C)(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3F)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271187
Phase Preclinical
Structure Type MOL
InChI Key POPQHMZLMOVMIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.08
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39FN2O
MW 450.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 260.0 nM 6.58 Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK2... 18232652

Literature References

PubMed DOI Target Context # Activities
18232652 10.1021/jm7009606 Nociceptin receptor 1

Data from ChEMBL 36 via Core Engine