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Compound Detail

CHEMBL4561040

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CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4561040
Phase Preclinical
Structure Type MOL
InChI Key QZYMRJVVDVLWFH-WPFOTENUSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.87
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35Cl2N3O
MW 452.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

Ki 6 meas. best 8.18
EC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 8.22 7.85 6.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.18 8.18 6.6 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.8 7.8 16.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.06 6.06 876.0 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 5.89 5.89 1300.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 5.6 5.6 2500.0 1
Mu-type opioid receptor
CHEMBL4354
 Ki 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 6.0 nM 8.22 Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition ... 30543421
Kappa-type opioid receptor Ki = 6.6 nM 8.18 Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mi... 30543421
Kappa-type opioid receptor Ki = 16.0 nM 7.8 Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membr... 30543421
Kappa-type opioid receptor EC50 = 33.0 nM 7.48 Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring... 30543421
Sigma non-opioid intracellular receptor 1 Ki = 876.0 nM 6.06 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 30543421
Sigma intracellular receptor 2 Ki = 1300.0 nM 5.89 Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mi... 30543421
Delta-type opioid receptor Ki = 2500.0 nM 5.6 Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1... 30543421
Mu-type opioid receptor Ki = 2600.0 nM 5.58 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 120 mins ... 30543421

Literature References

PubMed DOI Target Context # Activities
30543421 10.1021/acs.jmedchem.8b01609 Kappa-type opioid receptor 6
30543421 10.1021/acs.jmedchem.8b01609 Unchecked 3
30543421 10.1021/acs.jmedchem.8b01609 Mu-type opioid receptor 2
30543421 10.1021/acs.jmedchem.8b01609 Sigma intracellular receptor 2 2
30543421 10.1021/acs.jmedchem.8b01609 Sigma non-opioid intracellular receptor 1 2
30543421 10.1021/acs.jmedchem.8b01609 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine