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

CHEMBL611688

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]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611688
Phase Preclinical
Structure Type MOL
InChI Key PFCJBVJVJPUGBT-RXJAJXMTSA-N
6
Targets
8
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
4.91
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.60
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 C26H23ClN2O2
MW 430.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.84

Activity Summary

Ki 5 meas. best 8.36
IC50 2 meas. best 6.75
EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.36 8.36 4.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.96 7.96 10.9 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.11 6.795 78.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 6.83 6.83 148.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.75 6.75 177.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.25 6.25 565.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 6.05 6.05 900.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 21.9 nM Mus musculus
Ke - - Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 4.4 nM 8.36 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Delta-type opioid receptor Ki = 10.9 nM 7.96 Apparent antagonist activity determined by measuring the ability to inhibit stim... 14998329
Kappa-type opioid receptor Ki = 78.0 nM 7.11 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Mu-type opioid receptor Ki = 148.0 nM 6.83 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Mu-type opioid receptor IC50 = 177.0 nM 6.75 Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... 14998329
Kappa-type opioid receptor Ki = 333.0 nM 6.48 Apparent binding affinity of compound was determined by antagonism towards Opioi... 14998329
Delta-type opioid receptor IC50 = 565.0 nM 6.25 Inhibitory concentration required for 50 percent inhibition of opioid receptor d... 14998329
Mu-type opioid receptor EC50 = 900.0 nM 6.05 Agonistic activity towards Opioid receptor mu 1 was determined in [35S]GTP-gamma... 14998329

Literature References

PubMed DOI Target Context # Activities
14998329 10.1021/jm030311v Mu-type opioid receptor 6
14998329 10.1021/jm030311v Delta-type opioid receptor 5
14998329 10.1021/jm030311v Kappa-type opioid receptor 3
14998329 10.1021/jm030311v Mus musculus 2
14998329 10.1021/jm030311v Opioid receptors; mu & delta 1
14998329 10.1021/jm030311v Unchecked 1

Data from ChEMBL 36 via Core Engine