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Compound Detail

CHEMBL2322563

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322563
Phase Preclinical
Structure Type MOL
InChI Key STBZVBNQAGOWPH-LMSSTIIKSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.51
ALogP
4
HBA
4
HBD
87.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N3O2
MW 469.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.47

Activity Summary

Ki 6 meas. best 9.8
EC50 3 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.8 9.8 0.2 2
Mu-type opioid receptor
CHEMBL270
 EC50 9.62 9.62 0.2 2
Kappa-type opioid receptor
CHEMBL237
 Ki 8.92 8.92 1.2 2
Delta-type opioid receptor
CHEMBL269
 Ki 8.39 8.39 4.1 2
Kappa-type opioid receptor
CHEMBL237
 EC50 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1... 23419026
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce... 26524472
Mu-type opioid receptor EC50 = 0.24 nM 9.62 Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of... 23419026
Mu-type opioid receptor EC50 = 0.24 nM 9.62 Agonist activity at rat mu-opioid receptor expressed in C6 cell membrane assesse... 26524472
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 ... 23419026
Kappa-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ... 26524472
Delta-type opioid receptor Ki = 4.1 nM 8.39 Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1... 23419026
Delta-type opioid receptor Ki = 4.1 nM 8.39 Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6... 26524472
Kappa-type opioid receptor EC50 = 68.0 nM 7.17 Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ... 23419026

Literature References

PubMed DOI Target Context # Activities
23419026 10.1021/jm400050y Kappa-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 Delta-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