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Compound Detail

CHEMBL98507

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C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98507
Phase Preclinical
Structure Type MOL
InChI Key QKKOFEVVROUWFB-OXJNMPFZSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
4.69
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NOS
MW 329.51
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.40

Activity Summary

Ki 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.7 9.475 0.2 4
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.48 8.345 3.3 4
Delta-type opioid receptor
CHEMBL269
 Ki 7.99 7.99 10.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.2 nM 9.7 Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat ... 8410998
Mu-type opioid receptor Ki = 0.2 nM 9.7 Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in ra... 8410999
Mu-type opioid receptor Ki = 0.56 nM 9.25 Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat ... 8410998
Mu-type opioid receptor Ki = 0.56 nM 9.25 Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in ra... 8410999
Kappa-type opioid receptor Ki = 3.3 nM 8.48 Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at fr... 8410998
Kappa-type opioid receptor Ki = 3.29 nM 8.48 Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in gui... 8410999
Kappa-type opioid receptor Ki = 6.1 nM 8.21 Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at fr... 8410998
Kappa-type opioid receptor Ki = 6.1 nM 8.21 Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in gui... 8410999
Delta-type opioid receptor Ki = 10.27 nM 7.99 Binding affinity towards delta-opioid receptor by displacement of [3H]DADL in ra... 8410999

Literature References

PubMed DOI Target Context # Activities
8410999 10.1021/jm00072a002 Kappa-type opioid receptor 6
8410998 10.1021/jm00072a001 Kappa-type opioid receptor 5
8410998 10.1021/jm00072a001 Mu-type opioid receptor 4
8410999 10.1021/jm00072a002 Mu-type opioid receptor 4
8410999 10.1021/jm00072a002 Rattus norvegicus 2
8410999 10.1021/jm00072a002 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine