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Compound Detail

CHEMBL196960

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COCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196960
Phase Preclinical
Structure Type MOL
InChI Key JSQPDFXSOMVVSP-VNRZBHCFSA-N
Parent Compound CHEMBL359930
Active Moiety CHEMBL359930
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
4.16
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29FN2O2S
MW 403.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.89 9.89 0.1 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 = 0.1 nM 10.0 Binding constant for Opioid receptor mu 1 in mouse 15780604
Mu-type opioid receptor Ki = 0.13 nM 9.89 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