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Compound Detail

CHEMBL3299002

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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299002
Phase Preclinical
Structure Type MOL
InChI Key JSWMYIDCXMVIHJ-ZWEKWIFMSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
5.27
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33Cl2N3O
MW 486.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 8.03
EC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.03 7.8867 9.4 3
Kappa-type opioid receptor
CHEMBL237
 EC50 7.54 6.925 29.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.86 5.86 1390.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 5.41 5.41 3900.0 1
Unchecked
CHEMBL612545
 Ki 5.36 5.36 4340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 9.4 nM 8.03 Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membr... 25062506
Kappa-type opioid receptor Ki = 9.4 nM 8.03 Displacement of [3H]U-69593 from kappa-opioid receptor in guinea pig brain membr... 24856182
Kappa-type opioid receptor Ki = 25.0 nM 7.6 Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membra... 25062506
Kappa-type opioid receptor EC50 = 29.0 nM 7.54 Agonist activity at human kappa opioid receptor expressed in HEK-293 cells asses... 25062506
Kappa-type opioid receptor EC50 = 490.0 nM 6.31 Agonist activity at recombinant kappa-opioid receptor in human HEK293 cells by [... 24856182
Sigma non-opioid intracellular receptor 1 Ki = 1390.0 nM 5.86 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain c... 25062506
Mu-type opioid receptor Ki = 3900.0 nM 5.41 Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 ... 25062506
Unchecked Ki = 4340.0 nM 5.36 Displacement of [3H]-DTG from sigma-2 receptor in rat liver membrane in presence... 25062506

Literature References

PubMed DOI Target Context # Activities
25062506 10.1021/jm500940q Kappa-type opioid receptor 3
24856182 10.1016/j.bmc.2014.04.054 Kappa-type opioid receptor 3
25062506 10.1021/jm500940q Unchecked 2
25062506 10.1021/jm500940q ADMET 2
24856182 10.1016/j.bmc.2014.04.054 Unchecked 2
25062506 10.1021/jm500940q Mu-type opioid receptor 1
25062506 10.1021/jm500940q Delta-type opioid receptor 1
25062506 10.1021/jm500940q Sigma non-opioid intracellular receptor 1 1
25062506 10.1021/jm500940q No relevant target 1
24856182 10.1016/j.bmc.2014.04.054 Delta-type opioid receptor 1
24856182 10.1016/j.bmc.2014.04.054 Mu-type opioid receptor 1
24856182 10.1016/j.bmc.2014.04.054 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine