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Compound Detail

CHEMBL2322561

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322561
Phase Preclinical
Structure Type MOL
InChI Key XIKCSOSQBVZUIJ-MFMCTBQISA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
5.30
ALogP
4
HBA
4
HBD
87.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N3O2
MW 479.62
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.26

Activity Summary

Ki 6 meas. best 9.12
EC50 4 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.12 9.12 0.8 2
Mu-type opioid receptor
CHEMBL270
 EC50 9.08 9.08 0.8 2
Delta-type opioid receptor
CHEMBL269
 Ki 8.22 8.22 6.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.77 7.77 17.0 2
Delta-type opioid receptor
CHEMBL269
 EC50 7.16 7.16 69.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.76 nM 9.12 Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1... 23419026
Mu-type opioid receptor Ki = 0.76 nM 9.12 Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... 26524472
Mu-type opioid receptor EC50 = 0.84 nM 9.08 Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of... 23419026
Mu-type opioid receptor EC50 = 0.84 nM 9.08 Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... 26524472
Delta-type opioid receptor Ki = 6.0 nM 8.22 Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1... 23419026
Delta-type opioid receptor Ki = 6.0 nM 8.22 Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... 26524472
Kappa-type opioid receptor Ki = 17.0 nM 7.77 Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 ... 23419026
Kappa-type opioid receptor Ki = 17.0 nM 7.77 Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... 26524472
Delta-type opioid receptor EC50 = 69.0 nM 7.16 Agonist activity at rat DOR expressed in rat C6 cells assessed as stimulation of... 23419026
Delta-type opioid receptor EC50 = 69.0 nM 7.16 Agonist activity at rat delta-opioid receptor expressed in C6 cell membrane asse... 26524472

Literature References

PubMed DOI Target Context # Activities
23419026 10.1021/jm400050y Delta-type opioid receptor 3
23419026 10.1021/jm400050y Mu-type opioid receptor 3
26524472 10.1021/acs.jmedchem.5b01270 Mu-type opioid receptor 3
26524472 10.1021/acs.jmedchem.5b01270 Delta-type opioid receptor 3
26524472 10.1021/acs.jmedchem.5b01270 Kappa-type opioid receptor 3
23419026 10.1021/jm400050y Kappa-type opioid receptor 2
26524472 10.1021/acs.jmedchem.5b01270 Unchecked 1

Data from ChEMBL 36 via Core Engine