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Compound Detail

CHEMBL610262

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

Basic Information

ChEMBL ID CHEMBL610262
Phase Preclinical
Structure Type MOL
InChI Key GSOFQIRSCHLMHR-MSQQPOPZSA-N
5
Targets
7
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
5.69
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClN2O2
MW 471.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.57

Activity Summary

Ki 6 meas. best 8.81
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 8.81 8.81 1.6 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.59 8.59 2.6 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.22 8.085 6.0 2
Mu-type opioid receptor
CHEMBL4354
 Ki 8.04 8.04 9.2 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.21 7.21 62.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.96 6.96 109.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 6.0 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 = 1.56 nM 8.81 Apparent antagonist activity determined by measuring the ability to inhibit stim... 14998329
Delta-type opioid receptor Ki = 2.6 nM 8.59 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Kappa-type opioid receptor Ki = 6.0 nM 8.22 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Mu-type opioid receptor Ki = 9.2 nM 8.04 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 kappa... 14998329
Mu-type opioid receptor Ki = 62.0 nM 7.21 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Mu-type opioid receptor IC50 = 109.0 nM 6.96 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
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