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Compound Detail

CHEMBL260528

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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260528
Phase Preclinical
Structure Type MOL
InChI Key NHRWXABMYGAAGY-VWGUVZQXSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.15
ALogP
6
HBA
3
HBD
94.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O4
MW 447.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.63

Activity Summary

Ki 6 meas. best 9.51
EC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.51 8.87 0.3 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.41 7.985 0.4 2
Mu-type opioid receptor
CHEMBL233
 EC50 7.58 7.58 26.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.25 6.96 56.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.31 nM 9.51 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 18298057
Kappa-type opioid receptor Ki = 0.39 nM 9.41 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 18298057
Mu-type opioid receptor Ki = 5.85 nM 8.23 Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO... 19199782
Mu-type opioid receptor EC50 = 26.28 nM 7.58 Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgamm... 19199782
Delta-type opioid receptor Ki = 56.3 nM 7.25 Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... 18298057
Delta-type opioid receptor Ki = 215.18 nM 6.67 Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO c... 19199782
Kappa-type opioid receptor Ki = 277.96 nM 6.56 Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CH... 19199782

Literature References

PubMed DOI Target Context # Activities
19199782 10.1021/jm801272c Mu-type opioid receptor 4
18298057 10.1021/jm701060e Unchecked 2
19199782 10.1021/jm801272c Unchecked 2
18298057 10.1021/jm701060e Mu-type opioid receptor 1
18298057 10.1021/jm701060e Delta-type opioid receptor 1
18298057 10.1021/jm701060e Kappa-type opioid receptor 1
19199782 10.1021/jm801272c Mus musculus 1
19199782 10.1021/jm801272c Kappa-type opioid receptor 1
19199782 10.1021/jm801272c Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine