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Compound Detail

CHEMBL49143

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Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49143
Phase Preclinical
Structure Type MOL
InChI Key HXKMQQLYEGWJQB-CEWLAPEOSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

310.5
MW (Da)
4.13
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.83
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 C21H30N2
MW 310.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.70

Activity Summary

Ki 12 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.74 8.74 1.8 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.74 8.74 1.8 1
Mu-type opioid receptor
CHEMBL233
 Ki 8.43 8.43 3.7 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.43 8.43 3.7 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.75 6.75 180.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 14695830
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 16392810
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... 17433695
Kappa-type opioid receptor Ki = 1.8 nM 8.74 Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c... 22439881
Mu-type opioid receptor Ki = 3.7 nM 8.43 Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in ... 14695830
Mu-type opioid receptor Ki = 3.7 nM 8.43 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16392810
Mu-type opioid receptor Ki = 3.7 nM 8.43 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran... 17433695
Mu-type opioid receptor Ki = 3.7 nM 8.43 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ... 22439881
Delta-type opioid receptor Ki = 180.0 nM 6.75 Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radiol... 14695830
Delta-type opioid receptor Ki = 180.0 nM 6.75 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 16392810
Delta-type opioid receptor Ki = 180.0 nM 6.75 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 17433695
Delta-type opioid receptor Ki = 180.0 nM 6.75 Displacement of [3H]-naltrindole from human delta opioid receptor expressed in C... 22439881

Literature References

PubMed DOI Target Context # Activities
22439881 10.1021/jm3001086 Unchecked 2
16392810 10.1021/jm050577x Opioid receptors; mu & kappa 1
22439881 10.1021/jm3001086 Mu-type opioid receptor 1
22439881 10.1021/jm3001086 Kappa-type opioid receptor 1
22439881 10.1021/jm3001086 Delta-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Delta-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Kappa-type opioid receptor 1
17433695 10.1016/j.bmc.2007.03.076 Mu-type opioid receptor 1
16392810 10.1021/jm050577x Opioid receptors; delta & kappa 1
14695830 10.1021/jm0304156 Mu-type opioid receptor 1
16392810 10.1021/jm050577x Kappa-type opioid receptor 1
16392810 10.1021/jm050577x Delta-type opioid receptor 1
16392810 10.1021/jm050577x Mu-type opioid receptor 1
14695830 10.1021/jm0304156 Opioid receptors; delta & kappa 1
14695830 10.1021/jm0304156 Opioid receptors; mu & delta 1
14695830 10.1021/jm0304156 Kappa-type opioid receptor 1
14695830 10.1021/jm0304156 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine