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Compound Detail

CHEMBL610522

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Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610522
Phase Preclinical
Structure Type MOL
InChI Key HGXDYBCPHNQUIY-FQYQUSJJSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.15
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.63
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 C29H28N2O3
MW 452.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.84

Activity Summary

Ki 8 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.06 9.06 0.9 2
Delta-type opioid receptor
CHEMBL3222
 Ki 8.47 8.47 3.4 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.87 7.87 13.5 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.75 7.6267 17.6 3

Pharmacokinetic Data

Parameter Value Units Species
Ke 3.7 nM Mus musculus
Ke 43.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.87 nM 9.06 Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... 10479286
Delta-type opioid receptor Ki = 0.87 nM 9.06 Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... 14998329
Delta-type opioid receptor Ki = 3.4 nM 8.47 Antagonist potency measured as Ke = [antagonist]/(IC50 ratio-1) against delta op... 10479286
Mu-type opioid receptor Ki = 13.5 nM 7.87 Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... 10479286
Mu-type opioid receptor Ki = 13.5 nM 7.87 Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... 14998329
Kappa-type opioid receptor Ki = 17.6 nM 7.75 Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... 10479286
Kappa-type opioid receptor Ki = 17.6 nM 7.75 Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... 14998329
Kappa-type opioid receptor Ki = 42.0 nM 7.38 The opioid antagonist potency against PL-107 mu-opioid receptor from guinea pig ... 10479286

Literature References

PubMed DOI Target Context # Activities
14998329 10.1021/jm030311v Delta-type opioid receptor 4
10479286 10.1021/jm990039i Delta-type opioid receptor 3
10479286 10.1021/jm990039i Mu-type opioid receptor 2
10479286 10.1021/jm990039i Kappa-type opioid receptor 2
10479286 10.1021/jm990039i Unchecked 2
14998329 10.1021/jm030311v Mu-type opioid receptor 2
10479286 10.1021/jm990039i Mus musculus 1
10479286 10.1021/jm990039i Cavia porcellus 1
10479286 10.1021/jm990039i Opioid receptors; mu & delta 1
14998329 10.1021/jm030311v Kappa-type opioid receptor 1
14998329 10.1021/jm030311v Opioid receptors; mu & delta 1
14998329 10.1021/jm030311v Unchecked 1

Data from ChEMBL 36 via Core Engine