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Compound Detail

CHEMBL13688

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C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13688
Phase Preclinical
Structure Type MOL
InChI Key RIMSECACWBCESE-NHYWBVRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
-0.59
ALogP
5
HBA
5
HBD
133.6
PSA (Ų)
0.40
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 C18H26N4O4
MW 362.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 480.0 nM 6.32 Inhibition of contraction of electrically stimulated guinea pig ileum 6252322

Literature References

PubMed DOI Target Context # Activities
6252322 10.1021/jm00184a010 Opioid receptor (mu and kappa) 2
6252322 10.1021/jm00184a010 Opioid receptor 2
6252322 10.1021/jm00184a010 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine