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Compound Detail

CHEMBL1672084

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CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672084
Phase Preclinical
Structure Type MOL
InChI Key YHKUQEWICWSOTO-BSCZKGNESA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
0.87
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O5
MW 374.44
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.69

Activity Summary

Ki 6 meas. best 9.05
EC50 3 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.05 9.05 0.9 2
Mu-type opioid receptor
CHEMBL233
 EC50 8.94 8.94 1.2 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.02 8.02 9.6 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.81 7.59 15.4 2
Unchecked
CHEMBL612545
 Ki 7.81 7.81 15.4 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.37 7.37 43.2 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.4 6.4 399.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.89 nM 9.05 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... 21235243
Mu-type opioid receptor Ki = 0.89 nM 9.05 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... 30571123
Mu-type opioid receptor EC50 = 1.16 nM 8.94 Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... 30571123
Delta-type opioid receptor EC50 = 9.61 nM 8.02 Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... 30571123
Unchecked Ki = 15.4 nM 7.81 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... 21235243
Delta-type opioid receptor Ki = 15.4 nM 7.81 Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... 30571123
Delta-type opioid receptor Ki = 43.2 nM 7.37 Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... 21235243
Kappa-type opioid receptor Ki = 43.2 nM 7.37 Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... 30571123
Kappa-type opioid receptor EC50 = 399.0 nM 6.4 Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 m... 30571123

Literature References

PubMed DOI Target Context # Activities
21235243 10.1021/jm101211p Rattus norvegicus 5
30571123 10.1021/acs.jmedchem.8b01327 Delta-type opioid receptor 4
21235243 10.1021/jm101211p Unchecked 3
30571123 10.1021/acs.jmedchem.8b01327 Mu-type opioid receptor 3
30571123 10.1021/acs.jmedchem.8b01327 Kappa-type opioid receptor 3
30571123 10.1021/acs.jmedchem.8b01327 Unchecked 2
21235243 10.1021/jm101211p Mu-type opioid receptor 1
21235243 10.1021/jm101211p Delta-type opioid receptor 1
30571123 10.1021/acs.jmedchem.8b01327 Mus musculus 1

Data from ChEMBL 36 via Core Engine