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Compound Detail

CHEMBL197479

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CC([18F])C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197479
Phase Preclinical
Structure Type MOL
InChI Key QPOSPHNNBYIFHO-VNRZBHCFSA-N
Parent Compound CHEMBL361784
Active Moiety CHEMBL361784
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
4.08
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27FN2O
MW 353.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.13

Activity Summary

Ki 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.68 8.68 2.1 1
Mu-type opioid receptor
CHEMBL2858
 Ki 8.68 8.68 2.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.828 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 2.1 nM 8.68 Binding constant for Opioid receptor mu 1 in mouse 15780604
Mu-type opioid receptor Ki = 2.1 nM 8.68 Displacement of [3H]DAMGO from recombinant human mu opioid receptor 16302812

Literature References

PubMed DOI Target Context # Activities
16302812 10.1021/jm0507274 Mus musculus 16
15780604 10.1016/j.bmcl.2005.02.049 ADMET 3
15780604 10.1016/j.bmcl.2005.02.049 Mus musculus 2
15780604 10.1016/j.bmcl.2005.02.049 No relevant target 1
15780604 10.1016/j.bmcl.2005.02.049 Mu-type opioid receptor 1
16302812 10.1021/jm0507274 Mu-type opioid receptor 1
16302812 10.1021/jm0507274 No relevant target 1

Data from ChEMBL 36 via Core Engine