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Compound Detail

CHEMBL238361

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NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238361
Phase Preclinical
Structure Type MOL
InChI Key XPIWSPZHJZLUGI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.31
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

Ki 9 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.15 9.8967 0.1 3
Delta-type opioid receptor
CHEMBL236
 Ki 9.01 8.9633 1.0 3
Kappa-type opioid receptor
CHEMBL237
 Ki 8.94 8.3667 1.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.07 nM 10.15 Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]G... 17720493
Mu-type opioid receptor Ki = 0.17 nM 9.77 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17720493
Mu-type opioid receptor Ki = 0.17 nM 9.77 Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed... 17980586
Delta-type opioid receptor Ki = 0.97 nM 9.01 Antagonist activity at human delta opioid receptor expressed in CHO cells by [35... 17720493
Delta-type opioid receptor Ki = 1.16 nM 8.94 Displacement of [3H]bremazocine from human delta opioid receptor expressed in CH... 17720493
Kappa-type opioid receptor Ki = 1.15 nM 8.94 Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35... 17720493
Delta-type opioid receptor Ki = 1.16 nM 8.94 Displacement of [3H]bremazocine from cloned human delta opioid receptor expresse... 17980586
Kappa-type opioid receptor Ki = 8.38 nM 8.08 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17720493
Kappa-type opioid receptor Ki = 8.38 nM 8.08 Displacement of [3H]diprenorphine from cloned human kappa opioid receptor expres... 17980586

Literature References

PubMed DOI Target Context # Activities
17720493 10.1016/j.bmcl.2007.08.008 Kappa-type opioid receptor 2
17720493 10.1016/j.bmcl.2007.08.008 Mu-type opioid receptor 2
17720493 10.1016/j.bmcl.2007.08.008 Delta-type opioid receptor 2
17980586 10.1016/j.bmcl.2007.10.025 Mu-type opioid receptor 2
17980586 10.1016/j.bmcl.2007.10.025 Kappa-type opioid receptor 2
17980586 10.1016/j.bmcl.2007.10.025 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine