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Compound Detail

CHEMBL611434

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611434
Phase Preclinical
Structure Type MOL
InChI Key MVNIBXTXVYCLEI-IFKAHUTRSA-N
6
Targets
7
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.37
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.64
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 C26H24N2O3
MW 412.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.09

Activity Summary

IC50 3 meas. best 6.68
Ki 3 meas. best 8.54
EC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.54 8.54 2.9 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.58 7.58 26.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.68 6.68 211.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.67 6.67 213.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.44 6.44 360.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 6.18 6.18 660.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 6.04 6.04 920.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - -
Ke - - Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 2.9 nM 8.54 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Mu-type opioid receptor Ki = 26.0 nM 7.58 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Mu-type opioid receptor IC50 = 211.0 nM 6.68 Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... 14998329
Delta-type opioid receptor IC50 = 213.0 nM 6.67 Inhibitory concentration required for 50 percent inhibition of opioid receptor d... 14998329
Kappa-type opioid receptor Ki = 360.0 nM 6.44 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Mu-type opioid receptor EC50 = 660.0 nM 6.18 Agonistic activity towards Opioid receptor mu 1 was determined in [35S]GTP-gamma... 14998329
Delta-type opioid receptor IC50 = 920.0 nM 6.04 Inhibitory concentration required for 50% inhibition of antagonism towards opioi... 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