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Compound Detail

CHEMBL4102093

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COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102093
Phase Preclinical
Structure Type MOL
InChI Key CYJVECUASMVXNS-FCSVXRKUSA-N
7
Targets
9
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
4.30
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO2
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.12

Activity Summary

EC50 4 meas. best 7.9
Ki 3 meas. best 8.97
IC50 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 8.97 8.97 1.1 1
Unchecked
CHEMBL612545
 IC50 8.36 8.36 4.4 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.18 8.18 6.6 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.9 7.23 12.6 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.82 7.82 15.2 1
mu/kappa opioid receptor
CHEMBL3038518
 IC50 7.67 7.67 21.5 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.02 6.335 95.5 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 3.9 nM Mus musculus
Ke 3000.0 nM Cavia porcellus
Ke 19.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.08 nM 8.97 Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillati... 28734666
Unchecked IC50 = 4.4 nM 8.36 Agonist activity at DOR in CD-1 mouse vasa deferentia assessed as inhibition of ... 28734666
Delta-type opioid receptor Ki = 6.6 nM 8.18 Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillati... 28734666
Mu-type opioid receptor EC50 = 12.59 nM 7.9 Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human... 30822708
Kappa-type opioid receptor Ki = 15.22 nM 7.82 Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liqui... 28734666
mu/kappa opioid receptor IC50 = 21.5 nM 7.67 Agonist activity at MOR/KOR in Dunkin-Hartley guinea pig ileum assessed as inhib... 28734666
Delta-type opioid receptor EC50 = 95.5 nM 7.02 Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human... 30822708
Mu-type opioid receptor EC50 = 275.42 nM 6.56 Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human... 30822708
Delta-type opioid receptor EC50 = 2238.72 nM 5.65 Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human... 30822708

Literature References

PubMed DOI Target Context # Activities
30822708 10.1016/j.ejmech.2019.02.043 Mu-type opioid receptor 9
30822708 10.1016/j.ejmech.2019.02.043 Delta-type opioid receptor 7
28734666 10.1016/j.bmc.2017.07.021 Rattus norvegicus 4
28734666 10.1016/j.bmc.2017.07.021 Unchecked 4
28734666 10.1016/j.bmc.2017.07.021 Kappa-type opioid receptor 3
28734666 10.1016/j.bmc.2017.07.021 Mu-type opioid receptor 2
28734666 10.1016/j.bmc.2017.07.021 mu/kappa opioid receptor 1
28734666 10.1016/j.bmc.2017.07.021 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine