Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL607351

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607351
Phase Preclinical
Structure Type MOL
InChI Key JIZIIPYPMGBADK-QLBRKBSLSA-N
8
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.97
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO4
MW 391.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.51

Activity Summary

Ki 6 meas. best 9.92
IC50 2 meas. best 9.05
EC50 1 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.92 9.92 0.1 1
Mu-type opioid receptor
CHEMBL233
 EC50 9.49 9.49 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.35 9.35 0.5 1
Mu-type opioid receptor
CHEMBL4354
 IC50 9.05 9.05 0.9 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.98 8.98 1.1 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.93 8.93 1.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.9 8.9 1.3 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.82 8.82 1.5 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.67 8.67 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.12 nM 9.92 Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes 15857143
Mu-type opioid receptor EC50 = 0.32 nM 9.49 Agonist activity at recombinant human MOR expressed in CHO cell membranes after ... 29053268
Mu-type opioid receptor Ki = 0.45 nM 9.35 Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell memb... 29053268
Mu-type opioid receptor IC50 = 0.9 nM 9.05 In vitro agonistic activity against opioid receptor mu of guinea pig ileum 15857143
Delta-type opioid receptor Ki = 1.05 nM 8.98 Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO c... 29053268
Kappa-type opioid receptor Ki = 1.18 nM 8.93 Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain... 15857143
Kappa-type opioid receptor Ki = 1.27 nM 8.9 Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell memb... 29053268
Delta-type opioid receptor IC50 = 1.5 nM 8.82 In vitro agonistic activity against opioid receptor delta of mouse vas deferens 15857143
Delta-type opioid receptor Ki = 2.14 nM 8.67 Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from ra... 15857143

Literature References

PubMed DOI Target Context # Activities
29053268 10.1021/acs.jmedchem.7b01363 Mu-type opioid receptor 5
29053268 10.1021/acs.jmedchem.7b01363 Mus musculus 4
15857143 10.1021/jm040894o Mus musculus 3
15857143 10.1021/jm040894o Mu-type opioid receptor 2
15857143 10.1021/jm040894o Delta-type opioid receptor 2
15857143 10.1021/jm040894o Unchecked 2
29053268 10.1021/acs.jmedchem.7b01363 Unchecked 2
15857143 10.1021/jm040894o Kappa-type opioid receptor 1
15857143 10.1021/jm040894o Opioid receptors; mu & delta 1
29053268 10.1021/acs.jmedchem.7b01363 Delta-type opioid receptor 1
29053268 10.1021/acs.jmedchem.7b01363 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine