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Compound Detail

CHEMBL2367916

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C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367916
Phase Preclinical
Structure Type MOL
InChI Key FUMBLBJFVJXVBV-VWMXVWASSA-N
6
Targets
26
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
5.36
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.80
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2
MW 346.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.38

Activity Summary

Ki 24 meas. best 9.27
EC50 2 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.27 8.7975 0.5 8
Mu-type opioid receptor
CHEMBL4354
 Ki 8.96 8.5375 1.1 8
Kappa-type opioid receptor
CHEMBL237
 EC50 8.42 8.42 3.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.28 7.72 5.2 7
G_PROTEIN_RECEP_F1_2 domain-containing protein
CHEMBL4295527
 Ki 8.28 8.28 5.2 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 ... 11000010
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins... 29477074
Kappa-type opioid receptor Ki = 0.83 nM 9.08 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 0.83 nM 9.08 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in gu... 11000010
Mu-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 1.1 nM 8.96 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins b... 29477074
Mu-type opioid receptor Ki = 1.3 nM 8.89 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 1.3 nM 8.89 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Kappa-type opioid receptor EC50 = 3.8 nM 8.42 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663
Delta-type opioid receptor Ki = 5.2 nM 8.28 Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delt... 11000010
Delta-type opioid receptor Ki = 5.2 nM 8.28 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 5.2 nM 8.28 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
G_PROTEIN_RECEP_F1_2 domain-containing protein Ki = 5.2 nM 8.28 Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 h... 29477074
Delta-type opioid receptor Ki = 9.4 nM 8.03 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 9.4 nM 8.03 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor EC50 = 15.0 nM 7.82 Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid rec... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 8
12593663 10.1021/jm020429w Mu-type opioid receptor 5
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 3
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 3
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 3
12593663 10.1021/jm020429w Delta-type opioid receptor 3
12749896 10.1016/s0960-894x(03)00295-6 Mu-type opioid receptor 1
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
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