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Compound Detail

CHEMBL2367918

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C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367918
Phase Preclinical
Structure Type MOL
InChI Key STNPURITMRUHGJ-RZAIGCCYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
3.20
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.84
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 C18H26N2
MW 270.42
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.05

Activity Summary

Ki 9 meas. best 8.92
EC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.92 8.92 1.2 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.74 8.74 1.8 3
Delta-type opioid receptor
CHEMBL236
 Ki 7.92 7.92 12.0 2
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 7.92 7.92 12.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 ... 11000010
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Mu-type opioid receptor Ki = 1.8 nM 8.74 Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in gu... 11000010
Mu-type opioid receptor Ki = 1.8 nM 8.74 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Delta-type opioid receptor Ki = 12.0 nM 7.92 Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delt... 11000010
Delta-type opioid receptor Ki = 12.0 nM 7.92 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 12.0 nM 7.92 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Kappa-type opioid receptor EC50 = 20.0 nM 7.7 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 4
11000010 10.1021/jm000119i Mu-type opioid receptor 1
11000010 10.1021/jm000119i Delta-type opioid receptor 1
11000010 10.1021/jm000119i Kappa-type opioid receptor 1
11000010 10.1021/jm000119i Opioid receptors; mu & delta 1
11000010 10.1021/jm000119i Opioid receptors; mu & kappa 1
11000010 10.1021/jm000119i Opioid receptors; delta & kappa 1
12593663 10.1021/jm020429w Mu-type opioid receptor 1
12593663 10.1021/jm020429w Delta-type opioid receptor 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