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Compound Detail

CHEMBL610261

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Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610261
Phase Preclinical
Structure Type MOL
InChI Key WRVDUHKCIPYGNZ-FQYQUSJJSA-N
8
Targets
14
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

487.0
MW (Da)
4.81
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClN2O3
MW 487.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.67

Activity Summary

Ki 12 meas. best 9.74
IC50 2 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.74 9.2 0.2 2
Delta-type opioid receptor
CHEMBL269
 Ki 8.66 8.66 2.2 2
Mu-type opioid receptor
CHEMBL4354
 Ki 8.11 8.11 7.8 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.95 7.7833 11.2 3
Kappa-type opioid receptor
CHEMBL237
 Ki 7.7 7.7 20.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.29 7.29 51.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.29 7.29 51.0 2
Cavia porcellus
CHEMBL369
 IC50 6.79 6.79 163.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.79 6.79 163.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.66 nM -
Ke 0.91 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 = 0.18 nM 9.74 Apparent antagonist activity determined by measuring the ability to inhibit stim... 14998329
Delta-type opioid receptor Ki = 2.2 nM 8.66 Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... 10479286
Delta-type opioid receptor Ki = 2.2 nM 8.66 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Delta-type opioid receptor Ki = 2.2 nM 8.66 Binding affinity to delta opioid receptor by radioligand binding assay 23016952
Mu-type opioid receptor Ki = 7.8 nM 8.11 Apparent binding affinity of compound was determined by antagonism towards Opioi... 14998329
Kappa-type opioid receptor Ki = 11.2 nM 7.95 Apparent binding affinity of compound was determined by antagonism towards Opioi... 14998329
Kappa-type opioid receptor Ki = 20.0 nM 7.7 Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... 10479286
Kappa-type opioid receptor Ki = 20.0 nM 7.7 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Kappa-type opioid receptor Ki = 20.0 nM 7.7 Binding affinity to kappa opioid receptor by radioligand binding assay 23016952
Mu-type opioid receptor Ki = 51.0 nM 7.29 Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... 10479286
Mu-type opioid receptor Ki = 51.0 nM 7.29 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Mu-type opioid receptor Ki = 51.0 nM 7.29 Binding affinity to mu opioid receptor by radioligand binding assay 23016952
Cavia porcellus IC50 = 163.0 nM 6.79 Inhibition of contraction (agonistic activity) of guinea pig ileum(GPI) at 1 uM ... 10479286
Mu-type opioid receptor IC50 = 163.0 nM 6.79 Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... 14998329

Literature References

PubMed DOI Target Context # Activities
14998329 10.1021/jm030311v Delta-type opioid receptor 5
14998329 10.1021/jm030311v Mu-type opioid receptor 5
10479286 10.1021/jm990039i Delta-type opioid receptor 3
14998329 10.1021/jm030311v Kappa-type opioid receptor 3
23016952 10.1021/jm300686p Unchecked 2
14998329 10.1021/jm030311v Mus musculus 2
23016952 10.1021/jm300686p Delta-type opioid receptor 1
23016952 10.1021/jm300686p Mu-type opioid receptor 1
23016952 10.1021/jm300686p Kappa-type opioid receptor 1
14998329 10.1021/jm030311v Unchecked 1
14998329 10.1021/jm030311v Opioid receptors; mu & delta 1
10479286 10.1021/jm990039i Unchecked 1
10479286 10.1021/jm990039i Opioid receptors; mu & delta 1
10479286 10.1021/jm990039i Cavia porcellus 1
10479286 10.1021/jm990039i Mus musculus 1
10479286 10.1021/jm990039i Kappa-type opioid receptor 1
10479286 10.1021/jm990039i Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine