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Compound Detail

CHEMBL2443267

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C[C@@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443267
Phase Preclinical
Structure Type MOL
InChI Key XCESYEVAPKMFLS-HYBUGGRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
5.93
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32FNO
MW 381.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 1000.0 nM 6.0 Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed ... 24063433

Literature References

PubMed DOI Target Context # Activities
24063433 10.1021/jm4010829 Mu-type opioid receptor 4

Data from ChEMBL 36 via Core Engine