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Compound Detail

CHEMBL473362

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O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473362
Phase Preclinical
Structure Type MOL
InChI Key LZOHGRMVIRLGGP-ZHWHHXEDSA-N
6
Targets
10
Activities
3
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.15
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O4
MW 472.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.09

Activity Summary

Ki 6 meas. best 10.37
EC50 2 meas. best 9.92
IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.37 10.37 0.0 1
Mu-type opioid receptor
CHEMBL4354
 Ki 10.15 10.15 0.1 1
Kappa-type opioid receptor
CHEMBL237
 EC50 9.92 9.92 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.77 9.77 0.2 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.7 8.795 0.2 2
Kappa-type opioid receptor
CHEMBL3952
 IC50 9.4 9.4 0.4 1
Mu-type opioid receptor
CHEMBL270
 EC50 8.74 8.74 1.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.51 8.51 3.1 1
Kappa-type opioid receptor
CHEMBL4329
 IC50 8.25 8.25 5.6 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.5 nM Cavia porcellus
Ke 5.1 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.043 nM 10.37 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 19253970
Mu-type opioid receptor Ki = 0.07 nM 10.15 Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioi... -
Kappa-type opioid receptor EC50 = 0.12 nM 9.92 Agonist activity at human kappa opioid receptor expressed in CHO cell membrane a... 19253970
Mu-type opioid receptor Ki = 0.17 nM 9.77 Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C... 19253970
Kappa-type opioid receptor Ki = 0.2 nM 9.7 Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1... -
Kappa-type opioid receptor IC50 = 0.4 nM 9.4 Compound was evaluated for kappa opioid receptor mediated agonistic effect in el... -
Mu-type opioid receptor EC50 = 1.8 nM 8.74 Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane ass... 19253970
Delta-type opioid receptor Ki = 3.1 nM 8.51 Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioi... -
Kappa-type opioid receptor IC50 = 5.6 nM 8.25 Compound was evaluated for kappa opioid receptor mediated agonistic effect in mo... -
Kappa-type opioid receptor Ki = 12.8 nM 7.89 Compound was evaluated for binding affinity against [3H]- bremazocine labeled ka... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00583-F Kappa-type opioid receptor 4
19253970 10.1021/jm8015552 Kappa-type opioid receptor 3
19253970 10.1021/jm8015552 Mu-type opioid receptor 3
- 10.1016/0960-894X(95)00583-F Mu-type opioid receptor 1
- 10.1016/0960-894X(95)00583-F Delta-type opioid receptor 1
- 10.1016/0960-894X(95)00583-F Cavia porcellus 1
- 10.1016/0960-894X(95)00583-F Mus musculus 1

Data from ChEMBL 36 via Core Engine