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Compound Detail

CHEMBL390866

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Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390866
Phase Preclinical
Structure Type MOL
InChI Key HEIQNYAVPBPIJD-DKZVUGQWSA-N
3
Targets
12
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

367.6
MW (Da)
4.74
ALogP
4
HBA
1
HBD
42.1
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 C22H29N3S
MW 367.56
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

Ki 9 meas. best 9.1
EC50 2 meas. best 7.54
IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.1 9.1 0.8 3
Mu-type opioid receptor
CHEMBL233
 Ki 8.15 8.15 7.1 3
Kappa-type opioid receptor
CHEMBL237
 EC50 7.54 7.54 29.0 2
Mu-type opioid receptor
CHEMBL233
 IC50 7.07 7.07 85.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.64 6.64 230.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.79 nM 9.1 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ... 15055988
Kappa-type opioid receptor Ki = 0.79 nM 9.1 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... 17433695
Kappa-type opioid receptor Ki = 0.79 nM 9.1 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 21351746
Mu-type opioid receptor Ki = 7.1 nM 8.15 Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovar... 15055988
Mu-type opioid receptor Ki = 7.1 nM 8.15 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran... 17433695
Mu-type opioid receptor Ki = 7.1 nM 8.15 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... 21351746
Kappa-type opioid receptor EC50 = 29.0 nM 7.54 Agonistic activity against kappa opioid receptor in Chinese hamster ovary membra... 15055988
Kappa-type opioid receptor EC50 = 29.0 nM 7.54 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 21351746
Mu-type opioid receptor IC50 = 85.0 nM 7.07 Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... 21351746
Delta-type opioid receptor Ki = 230.0 nM 6.64 Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hams... 15055988
Delta-type opioid receptor Ki = 230.0 nM 6.64 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 17433695
Delta-type opioid receptor Ki = 230.0 nM 6.64 Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CH... 21351746

Literature References

PubMed DOI Target Context # Activities
21351746 10.1021/jm101542c Mu-type opioid receptor 5
21351746 10.1021/jm101542c Kappa-type opioid receptor 4
15055988 10.1021/jm049978n Mu-type opioid receptor 3
15055988 10.1021/jm049978n Kappa-type opioid receptor 3
21351746 10.1021/jm101542c Unchecked 2
15055988 10.1021/jm049978n Delta-type opioid receptor 1
15055988 10.1021/jm049978n Opioid receptors; mu & kappa 1
15055988 10.1021/jm049978n Opioid receptors; delta & kappa 1
17433695 10.1016/j.bmc.2007.03.076 Mu-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 Delta-type opioid receptor 1
21351746 10.1021/jm101542c Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine