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Compound Detail

CHEMBL143939

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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143939
Phase Preclinical
Structure Type BOTH
InChI Key VTVUYFFDQHWCTJ-WMIMKTLMSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

680.2
MW (Da)
1.77
ALogP
9
HBA
7
HBD
199.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38ClN5O7S2
MW 680.25
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.98

Activity Summary

IC50 4 meas. best 8.81
Ki 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.52 9.52 0.3 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.81 8.81 1.5 2
Delta-type opioid receptor
CHEMBL269
 IC50 8.8 8.8 1.6 1
Mu-type opioid receptor
CHEMBL4354
 Ki 6.75 6.75 180.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 6.21 6.21 609.0 1
Nociceptin receptor
CHEMBL5492
 Ki 5.99 5.99 1028.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.3 nM 9.52 Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guin... 16777416
Delta-type opioid receptor IC50 = 1.53 nM 8.81 Binding affinity was measured against cloned human Opioid receptor delta 1 (wild... 9822547
Delta-type opioid receptor IC50 = 1.55 nM 8.81 Binding affinity was measured against mutated human Opioid receptor delta 1 (W24... 9822547
Delta-type opioid receptor IC50 = 1.6 nM 8.8 Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD... 9822547
Mu-type opioid receptor Ki = 180.0 nM 6.75 Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig... 16777416
Mu-type opioid receptor IC50 = 609.0 nM 6.21 Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r... 9822547
Nociceptin receptor Ki = 1028.0 nM 5.99 Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guin... 16777416

Literature References

PubMed DOI Target Context # Activities
9822547 10.1021/jm980374r Delta-type opioid receptor 3
9822547 10.1021/jm980374r Mu-type opioid receptor 1
16777416 10.1016/j.bmcl.2006.05.060 Nociceptin receptor 1
16777416 10.1016/j.bmcl.2006.05.060 Kappa-type opioid receptor 1
16777416 10.1016/j.bmcl.2006.05.060 Delta-type opioid receptor 1
16777416 10.1016/j.bmcl.2006.05.060 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine