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Compound Detail

CHEMBL611431

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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611431
Phase Preclinical
Structure Type MOL
InChI Key QLUHBBPMGPGYMW-RXJAJXMTSA-N
5
Targets
7
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
5.02
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23BrN2O2
MW 475.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.93

Activity Summary

Ki 4 meas. best 8.3
IC50 2 meas. best 7.26
EC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.3 8.3 5.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.26 7.26 55.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.04 6.81 91.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 6.7 6.7 200.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.18 6.18 666.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 5.49 5.49 3220.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 20.0 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 = 5.0 nM 8.3 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Delta-type opioid receptor IC50 = 55.0 nM 7.26 Inhibitory concentration required for 50% inhibition of antagonism towards opioi... 14998329
Kappa-type opioid receptor Ki = 91.0 nM 7.04 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Mu-type opioid receptor Ki = 200.0 nM 6.7 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Kappa-type opioid receptor Ki = 265.0 nM 6.58 Apparent binding affinity of compound was determined by antagonism towards Opioi... 14998329
Mu-type opioid receptor IC50 = 666.0 nM 6.18 Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... 14998329
Mu-type opioid receptor EC50 = 3220.0 nM 5.49 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