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Compound Detail

CHEMBL568877

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COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568877
Phase Preclinical
Structure Type MOL
InChI Key CHHRPKMGZRRHBF-KJYTXNCISA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
5.78
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.65
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 C28H36N2O
MW 416.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.07

Activity Summary

Ki 6 meas. best 9.51
EC50 2 meas. best 8.28
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.51 9.51 0.3 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.29 9.29 0.5 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.28 8.28 5.3 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.17 8.17 6.8 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.0 8.0 10.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.7 7.7 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.31 nM 9.51 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 19928862
Mu-type opioid receptor Ki = 0.31 nM 9.51 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ... 22439881
Kappa-type opioid receptor Ki = 0.51 nM 9.29 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 19928862
Kappa-type opioid receptor Ki = 0.51 nM 9.29 Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c... 22439881
Kappa-type opioid receptor EC50 = 5.3 nM 8.28 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 22439881
Mu-type opioid receptor EC50 = 6.8 nM 8.17 Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... 22439881
Mu-type opioid receptor IC50 = 10.0 nM 8.0 Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... 22439881
Delta-type opioid receptor Ki = 20.0 nM 7.7 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 19928862
Delta-type opioid receptor Ki = 20.0 nM 7.7 Displacement of [3H]-naltrindole from human delta opioid receptor expressed in C... 22439881

Literature References

PubMed DOI Target Context # Activities
22439881 10.1021/jm3001086 Mu-type opioid receptor 5
22439881 10.1021/jm3001086 Kappa-type opioid receptor 4
19928862 10.1021/jm9013482 Unchecked 2
22439881 10.1021/jm3001086 Unchecked 2
19928862 10.1021/jm9013482 Mu-type opioid receptor 1
19928862 10.1021/jm9013482 Kappa-type opioid receptor 1
19928862 10.1021/jm9013482 Delta-type opioid receptor 1
22439881 10.1021/jm3001086 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine