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Compound Detail

CHEMBL2367604

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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367604
Phase Preclinical
Structure Type MOL
InChI Key NLKLXMMOJZHSCB-IVJVFBROSA-N
7
Targets
15
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.10
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.91
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 C19H27NO2
MW 301.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.36

Activity Summary

Ki 9 meas. best 10.14
EC50 3 meas. best 9.0
IC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 10.14 10.11 0.1 3
Mu-type opioid receptor
CHEMBL4354
 Ki 9.77 9.7533 0.2 3
Kappa-type opioid receptor
CHEMBL237
 EC50 9.0 8.7 1.0 2
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.77 8.77 1.7 1
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.6 8.6 2.5 1
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 8.6 8.6 2.5 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.57 8.57 2.7 1
Unchecked
CHEMBL612545
 Ki 8.44 8.44 3.6 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.073 nM 10.14 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 0.073 nM 10.14 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Kappa-type opioid receptor Ki = 0.09 nM 10.05 Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain 19027293
Mu-type opioid receptor Ki = 0.17 nM 9.77 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 0.17 nM 9.77 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Mu-type opioid receptor Ki = 0.19 nM 9.72 Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain 19027293
Kappa-type opioid receptor EC50 = 1.0 nM 9.0 Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... 19027293
Kappa-type opioid receptor IC50 = 1.7 nM 8.77 Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membran... 1652019
Unchecked IC50 = 2.3 nM 8.64 Displacement of [3H]bremazocine from opioid receptor of guinea pig membrane 1652019
Delta-type opioid receptor Ki = 2.5 nM 8.6 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 2.5 nM 8.6 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Mu-type opioid receptor EC50 = 2.7 nM 8.57 Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPga... 19027293
Unchecked Ki = 3.6 nM 8.44 Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain 19027293
Kappa-type opioid receptor EC50 = 4.0 nM 8.4 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663
Mu-type opioid receptor IC50 = 17.0 nM 7.77 Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i... 19027293

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 5
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 5
12593663 10.1021/jm020429w Kappa-type opioid receptor 4
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
1652019 10.1021/jm00112a019 Unchecked 1
1652019 10.1021/jm00112a019 Kappa-type opioid receptor 1
12593663 10.1021/jm020429w Mu-type opioid receptor 1
12593663 10.1021/jm020429w Delta-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Opioid receptor (mu and kappa) 1
29477074 10.1016/j.ejmech.2018.02.046 Mu-type opioid receptor 1
29477074 10.1016/j.ejmech.2018.02.046 G_PROTEIN_RECEP_F1_2 domain-containing protein 1
29477074 10.1016/j.ejmech.2018.02.046 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine