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Compound Detail

CHEMBL371710

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371710
Phase Preclinical
Structure Type MOL
InChI Key GOHUCAAMBKDPBP-KVTPGWOSSA-N
Parent Compound CHEMBL1908883
Active Moiety CHEMBL1908883
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.58
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31FN2O3
MW 377.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

Ki 1 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.13 9.13 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.74 nM 9.13 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
16302812 10.1021/jm0507274 Mu-type opioid receptor 1
16302812 10.1021/jm0507274 No relevant target 1

Data from ChEMBL 36 via Core Engine