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Compound Detail

CHEMBL610009

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Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610009
Phase Preclinical
Structure Type MOL
InChI Key KXQMACNKPIFADJ-UAZYKBCHSA-N
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
4.34
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25BrN2O3
MW 493.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.14

Activity Summary

Ki 6 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.85 9.85 0.1 2
Mu-type opioid receptor
CHEMBL4354
 Ki 7.54 7.54 29.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.48 6.48 333.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.2 nM -
Ke 83.0 nM Cavia porcellus
Ke 143.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.14 nM 9.85 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 0.14 nM 9.85 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Mu-type opioid receptor Ki = 29.0 nM 7.54 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Mu-type opioid receptor Ki = 29.0 nM 7.54 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Kappa-type opioid receptor Ki = 333.0 nM 6.48 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538
Kappa-type opioid receptor Ki = 333.0 nM 6.48 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538

Literature References

PubMed DOI Target Context # Activities
2160538 10.1021/jm00168a028 Delta-type opioid receptor 5
2160538 10.1021/jm00168a028 Mu-type opioid receptor 5
2160538 10.1021/jm00168a028 Kappa-type opioid receptor 5
2160538 10.1021/jm00168a028 Opioid receptors; mu & delta 1
2160538 10.1021/jm00168a028 Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine