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Compound Detail

CHEMBL606959

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606959
Phase Preclinical
Structure Type MOL
InChI Key ASOVJVGZJDVADR-UCDXVGGRSA-N
6
Targets
9
Activities
3
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
2.26
ALogP
8
HBA
5
HBD
121.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35N3O6
MW 581.67
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.08

Activity Summary

Ki 5 meas. best 8.11
IC50 3 meas. best 6.77
EC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.11 7.885 7.7 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.38 7.38 41.7 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.2 7.2 63.6 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.01 7.01 98.2 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.77 6.77 170.0 1
Opioid receptor (mu and kappa)
CHEMBL2111465
 IC50 6.6 6.09 250.0 2
Mu-type opioid receptor
CHEMBL270
 EC50 5.86 5.86 1388.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - Cavia porcellus
Ke - - Cavia porcellus
Ke - - Mus musculus
Ke - - Rattus norvegicus
Ke - - Rattus norvegicus
Ke 27.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 7.7 nM 8.11 Inhibition of [3H]diprenorphine binding to human opioid receptor kappa 1 express... 15743210
Kappa-type opioid receptor Ki = 21.7 nM 7.66 Binding affinity using [3H]diprenorphine as the radioligand against wild-type Op... 10780914
Mu-type opioid receptor Ki = 41.7 nM 7.38 Binding affinity using [3H]diprenorphine as the radioligand against K303E Opioid... 10780914
Mu-type opioid receptor Ki = 63.6 nM 7.2 Inhibition of [3H]diprenorphine binding to rat Opioid receptor mu 1 expressed in... 15743210
Delta-type opioid receptor Ki = 98.2 nM 7.01 Inhibition of [3H]diprenorphine binding to rat Opioid receptor delta 1 expressed... 15743210
Delta-type opioid receptor IC50 = 170.0 nM 6.77 Agonistic activity in mouse vas deferens 2832604
Opioid receptor (mu and kappa) IC50 = 250.0 nM 6.6 Agonistic activity in guinea pig ileal longitudinal muscle 2832604
Mu-type opioid receptor EC50 = 1388.0 nM 5.86 Agonist activity against rat Opioid receptor mu 1 expressed in C6 cells in [35S]... 15743210
Opioid receptor (mu and kappa) IC50 = 2630.0 nM 5.58 Agonistic activity in guinea pig ileal longitudinal muscle after beta-FNA (200 n... 2832604

Literature References

PubMed DOI Target Context # Activities
2832604 10.1021/jm00399a026 Opioid receptor (mu and kappa) 5
2832604 10.1021/jm00399a026 Delta-type opioid receptor 4
15743210 10.1021/jm049172n Mu-type opioid receptor 4
10780914 10.1021/jm000059g Kappa-type opioid receptor 3
15743210 10.1021/jm049172n Delta-type opioid receptor 3
15743210 10.1021/jm049172n Kappa-type opioid receptor 3
2832604 10.1021/jm00399a026 Unchecked 2
10780914 10.1021/jm000059g Mu-type opioid receptor 2
15743210 10.1021/jm049172n Unchecked 2
2832604 10.1021/jm00399a026 Kappa-type opioid receptor 1
2832604 10.1021/jm00399a026 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine