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Compound Detail

CHEMBL2322562

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322562
Phase Preclinical
Structure Type MOL
InChI Key HSFBFNDPFKSIJK-MFMCTBQISA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
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 0.33

Activity Summary

Ki 6 meas. best 10.11
EC50 2 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 10.11 10.11 0.1 2
Mu-type opioid receptor
CHEMBL270
 EC50 9.28 9.28 0.5 2
Delta-type opioid receptor
CHEMBL269
 Ki 8.0 8.0 10.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.27 7.27 54.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 34.3 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.078 nM 10.11 Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1... 23419026
Mu-type opioid receptor Ki = 0.078 nM 10.11 Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... 26524472
Mu-type opioid receptor EC50 = 0.53 nM 9.28 Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of... 23419026
Mu-type opioid receptor EC50 = 0.53 nM 9.28 Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... 26524472
Delta-type opioid receptor Ki = 10.0 nM 8.0 Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1... 23419026
Delta-type opioid receptor Ki = 10.0 nM 8.0 Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... 26524472
Kappa-type opioid receptor Ki = 54.0 nM 7.27 Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 ... 23419026
Kappa-type opioid receptor Ki = 54.0 nM 7.27 Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... 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
26524472 10.1021/acs.jmedchem.5b01270 Mus musculus 1

Data from ChEMBL 36 via Core Engine