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Compound Detail

CHEMBL383320

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O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383320
Phase Preclinical
Structure Type MOL
InChI Key BAHBDPWIXMBTRC-QQXLIOKXSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
6.66
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45NO4
MW 495.70
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.61

Activity Summary

EC50 4 meas. best 8.55
Ki 3 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.54 9.54 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.15 9.15 0.7 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.55 8.05 2.8 2
Mu-type opioid receptor
CHEMBL233
 EC50 8.52 8.52 3.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.29 nM 9.54 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 16392810
Mu-type opioid receptor Ki = 0.71 nM 9.15 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16392810
Kappa-type opioid receptor EC50 = 2.8 nM 8.55 Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma... 16392810
Mu-type opioid receptor EC50 = 3.0 nM 8.52 Activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S ... 16392810
Mu-type opioid receptor EC50 = 3.0 nM 8.52 Agonist activity at human opioid gamma receptor expressed in CHO cells assessed ... 17407276
Delta-type opioid receptor Ki = 18.0 nM 7.75 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 16392810
Kappa-type opioid receptor EC50 = 28.0 nM 7.55 Agonist activity at human opioid kappa receptor expressed in CHO cells assessed ... 17407276

Literature References

PubMed DOI Target Context # Activities
16392810 10.1021/jm050577x Mu-type opioid receptor 6
16392810 10.1021/jm050577x Kappa-type opioid receptor 5
17407276 10.1021/jm061327z Mu-type opioid receptor 4
17407276 10.1021/jm061327z Kappa-type opioid receptor 3
16392810 10.1021/jm050577x Delta-type opioid receptor 1
16392810 10.1021/jm050577x Opioid receptors; mu & kappa 1
16392810 10.1021/jm050577x Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine