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Compound Detail

CHEMBL607319

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CC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607319
Phase Preclinical
Structure Type MOL
InChI Key WZKKHNQPRSDJFT-YIBUMMLISA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
0.68
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O4
MW 344.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.74

Activity Summary

Ki 5 meas. best 8.74
IC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 8.74 7.745 1.8 2
Opioid receptors; mu & kappa
CHEMBL2095156
 IC50 7.17 7.17 66.8 1
Cavia porcellus
CHEMBL369
 IC50 6.87 6.87 136.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.79 6.555 163.0 2
Mus musculus
CHEMBL375
 IC50 6.78 6.78 166.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 5.19 5.19 6400.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.88 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.81 nM 8.74 Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H... 2444704
Opioid receptors; mu & kappa IC50 = 66.8 nM 7.17 Activity against opioid receptor in guinea pig ileum longitudinal muscle 3020244
Cavia porcellus IC50 = 136.0 nM 6.87 Opioid agonist potencies was determined by electrically stimulated guinea pig il... 2444704
Delta-type opioid receptor Ki = 163.0 nM 6.79 Binding affinity of Opioid receptor delta 1 by the displacement of delta-selecti... 2444704
Mus musculus IC50 = 166.0 nM 6.78 Opioid agonist potencies was determined by mouse vas deferens (MVD) 2444704
Mu-type opioid receptor Ki = 180.0 nM 6.75 Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membr... 3020244
Delta-type opioid receptor Ki = 480.0 nM 6.32 Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane 3020244
Kappa-type opioid receptor Ki = 6400.0 nM 5.19 Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membr... 3020244

Literature References

PubMed DOI Target Context # Activities
3020244 10.1021/jm00160a010 Unchecked 2
3020244 10.1021/jm00160a010 Mu-type opioid receptor 2
3020244 10.1021/jm00160a010 Kappa-type opioid receptor 2
3020244 10.1021/jm00160a010 Delta-type opioid receptor 2
2444704 10.1021/jm00394a010 Cavia porcellus 2
2444704 10.1021/jm00394a010 Mus musculus 2
3020244 10.1021/jm00160a010 Opioid receptors; mu & kappa 1
3020244 10.1021/jm00160a010 Opioid receptors; mu/kappa/delta 1
2444704 10.1021/jm00394a010 Mu-type opioid receptor 1
2444704 10.1021/jm00394a010 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine