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Compound Detail

CHEMBL107670

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CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107670
Phase Preclinical
Structure Type MOL
InChI Key YLTJLEXSNAEPFO-GAJHUEQPSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.25
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.73
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 C23H26N2O
MW 346.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.29

Activity Summary

Ki 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 Ki 8.66 7.5067 2.2 3
Kappa-type opioid receptor
CHEMBL4329
 Ki 6.78 6.4567 167.0 3
Mu-type opioid receptor
CHEMBL2858
 Ki 5.79 5.6833 1631.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 2.2 nM 8.66 Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enke... 9379438
Delta-type opioid receptor Ki = 7.1 nM 8.15 Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enke... 9379438
Kappa-type opioid receptor Ki = 167.0 nM 6.78 Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 9379438
Kappa-type opioid receptor Ki = 334.0 nM 6.48 Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 9379438
Kappa-type opioid receptor Ki = 771.0 nM 6.11 Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radiolig... 9379438
Mu-type opioid receptor Ki = 1631.0 nM 5.79 Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5... 9379438
Delta-type opioid receptor Ki = 1971.0 nM 5.71 Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enke... 9379438
Mu-type opioid receptor Ki = 2093.0 nM 5.68 Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5... 9379438
Mu-type opioid receptor Ki = 2618.0 nM 5.58 Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5... 9379438

Literature References

PubMed DOI Target Context # Activities
9379438 10.1021/jm9608218 Delta-type opioid receptor 3
9379438 10.1021/jm9608218 Mu-type opioid receptor 3
9379438 10.1021/jm9608218 Kappa-type opioid receptor 3
9379438 10.1021/jm9608218 Opioid receptors; mu and delta 3
9379438 10.1021/jm9608218 Unchecked 3

Data from ChEMBL 36 via Core Engine