Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL572525

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572525
Phase Preclinical
Structure Type MOL
InChI Key FWDMWCQXNFZSCZ-PMUGGPHNSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

742.9
MW (Da)
1.76
ALogP
9
HBA
7
HBD
205.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42N6O6S2
MW 742.92
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 0.39

Activity Summary

Ki 4 meas. best 9.33
EC50 3 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.33 9.33 0.5 1
Delta-type opioid receptor
CHEMBL269
 Ki 9.32 9.0 0.5 2
Mu-type opioid receptor
CHEMBL270
 EC50 8.92 8.92 1.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.89 8.89 1.3 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.92 7.92 12.0 1
Delta-type opioid receptor
CHEMBL269
 EC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.47 nM 9.33 Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C... 19788201
Delta-type opioid receptor Ki = 0.48 nM 9.32 Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in ra... 19788201
Mu-type opioid receptor EC50 = 1.2 nM 8.92 Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as... 19788201
Kappa-type opioid receptor Ki = 1.3 nM 8.89 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 19788201
Delta-type opioid receptor Ki = 2.1 nM 8.68 Binding affinity to rat delta opioid receptor expressed in rat C6 cells 19788201
Kappa-type opioid receptor EC50 = 12.0 nM 7.92 Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... 19788201
Delta-type opioid receptor EC50 = 36.0 nM 7.44 Agonist activity at rat delta opioid receptor expressed in rat C6 cells assessed... 19788201

Literature References

PubMed DOI Target Context # Activities
19788201 10.1021/jm9007483 Delta-type opioid receptor 7
19788201 10.1021/jm9007483 Mu-type opioid receptor 3
19788201 10.1021/jm9007483 Kappa-type opioid receptor 3
19788201 10.1021/jm9007483 Unchecked 1

Data from ChEMBL 36 via Core Engine