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Compound Detail

CHEMBL361274

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N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361274
Phase Preclinical
Structure Type MOL
InChI Key SWZLGDBFWBZXTL-ZCYQVOJMSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.98
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O2
MW 438.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.25

Activity Summary

Ki 7 meas. best 9.05
EC50 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.05 9.05 0.9 3
Delta-type opioid receptor
CHEMBL236
 EC50 7.72 7.66 19.0 2
Delta-type opioid receptor
CHEMBL3222
 EC50 7.72 7.72 19.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.26 7.26 54.7 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.91 6.91 124.0 1
Mu-type opioid receptor
CHEMBL4354
 EC50 5.62 5.615 2400.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 5.61 5.61 2445.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity for delta opioid receptor of rat brain 15456245
Delta-type opioid receptor Ki = 0.9 nM 9.05 Displacement of [3H]DPDPE from delta opioid receptor in rat brain 16483774
Delta-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity to rat delta opioid receptor 22695132
Delta-type opioid receptor EC50 = 19.0 nM 7.72 Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S bindin... 16483774
Delta-type opioid receptor EC50 = 19.0 nM 7.72 Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTP... 22695132
Delta-type opioid receptor EC50 = 25.0 nM 7.6 Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... 15456245
Mu-type opioid receptor Ki = 54.7 nM 7.26 Binding affinity for Mu opioid receptor of rat brain 15456245
Mu-type opioid receptor Ki = 55.0 nM 7.26 Displacement of [3H]DAMGO from mu opioid receptor in rat brain 16483774
Mu-type opioid receptor Ki = 55.0 nM 7.26 Binding affinity to rat mu opioid receptor 22695132
Kappa-type opioid receptor Ki = 124.0 nM 6.91 Binding affinity for kappa opioid receptor of guinea pig cerebellum 15456245
Mu-type opioid receptor EC50 = 2400.0 nM 5.62 Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membrane... 15456245
Mu-type opioid receptor EC50 = 2445.0 nM 5.61 Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding i... 16483774
Mu-type opioid receptor EC50 = 2445.0 nM 5.61 Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgam... 22695132

Literature References

PubMed DOI Target Context # Activities
15456245 10.1021/jm030548r Mus musculus 3
15456245 10.1021/jm030548r Delta-type opioid receptor 2
15456245 10.1021/jm030548r Mu-type opioid receptor 2
15456245 10.1021/jm030548r Kappa-type opioid receptor 2
16483774 10.1016/j.bmcl.2006.01.082 Delta-type opioid receptor 2
16483774 10.1016/j.bmcl.2006.01.082 Mu-type opioid receptor 2
22695132 10.1016/j.bmcl.2012.05.042 Delta-type opioid receptor 2
22695132 10.1016/j.bmcl.2012.05.042 Mu-type opioid receptor 2
15456245 10.1021/jm030548r Opioid receptors; mu & delta 1
16483774 10.1016/j.bmcl.2006.01.082 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine