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Compound Detail

CHEMBL364907

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CN(C(=O)Cc1ccccc1CNS(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364907
Phase Preclinical
Structure Type MOL
InChI Key PFHDARYVMUYSDL-JOCHJYFZSA-N
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
2.57
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O3S
MW 429.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

Ki 3 meas. best 7.92
EC50 1 meas. best 7.85
IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 7.92 7.92 12.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.85 7.85 14.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 6.53 6.53 295.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.24 6.24 570.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.05 6.05 898.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 12.0 nM 7.92 Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine ... 15863335
Kappa-type opioid receptor EC50 = 14.0 nM 7.85 Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opi... 15863335
Cytochrome P450 2D6 IC50 = 295.0 nM 6.53 Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminome... 15863335
Mu-type opioid receptor Ki = 570.0 nM 6.24 Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine a... 15863335
Delta-type opioid receptor Ki = 898.0 nM 6.05 Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphin... 15863335

Literature References

PubMed DOI Target Context # Activities
15863335 10.1016/j.bmcl.2005.03.020 Kappa-type opioid receptor 2
15863335 10.1016/j.bmcl.2005.03.020 Mu-type opioid receptor 1
15863335 10.1016/j.bmcl.2005.03.020 Delta-type opioid receptor 1
15863335 10.1016/j.bmcl.2005.03.020 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine