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Compound Detail

CHEMBL5432371

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Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432371
Phase Preclinical
Structure Type MOL
InChI Key KDIVCCWYANZGPG-VUCFCCPOSA-N
Parent Compound CHEMBL5499886
Active Moiety CHEMBL5499886
4
Targets
8
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
3.54
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34ClN3O4
MW 536.07
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.57

Activity Summary

EC50 3 meas. best 8.41
Ki 3 meas. best 9.23
IC50 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 9.85 9.85 0.1 1
Mu-type opioid receptor
CHEMBL2858
 Ki 9.23 9.23 0.6 1
Kappa-type opioid receptor
CHEMBL4329
 Ki 8.68 8.68 2.1 1
Mu-type opioid receptor
CHEMBL2858
 EC50 8.41 8.41 3.9 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.8 7.8 16.0 1
Kappa-type opioid receptor
CHEMBL4329
 EC50 7.75 7.75 17.8 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.64 7.64 22.8 1
Mu-type opioid receptor
CHEMBL2858
 IC50 7.06 7.06 87.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 38.5 mL.min-1.kg-1 Homo sapiens
CL 38.5 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 0.14 nM 9.85 Inhibition of human ERG expressed in CHO-K1 cells with holding potential of -80 ... 36538027
Mu-type opioid receptor Ki = 0.59 nM 9.23 Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... 36538027
Kappa-type opioid receptor Ki = 2.1 nM 8.68 Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... 36538027
Mu-type opioid receptor EC50 = 3.86 nM 8.41 Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... 36538027
Delta-type opioid receptor Ki = 16.01 nM 7.8 Binding affinity to human delta opioid receptor expressed in CHO cell membrane a... 36538027
Kappa-type opioid receptor EC50 = 17.79 nM 7.75 Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... 36538027
Delta-type opioid receptor EC50 = 22.81 nM 7.64 Binding affinity to human delta opioid receptor expressed in CHO cell membrane a... 36538027
Mu-type opioid receptor IC50 = 87.53 nM 7.06 Antagonist activity at mouse mu opioid receptor expressed in CHO cells co-expres... 36538027

Literature References

PubMed DOI Target Context # Activities
36538027 10.1021/acs.jmedchem.2c01499 ADMET 7
36538027 10.1021/acs.jmedchem.2c01499 Mu-type opioid receptor 5
36538027 10.1021/acs.jmedchem.2c01499 Mus musculus 5
36538027 10.1021/acs.jmedchem.2c01499 Kappa-type opioid receptor 4
36538027 10.1021/acs.jmedchem.2c01499 Delta-type opioid receptor 2
36538027 10.1021/acs.jmedchem.2c01499 Unchecked 2
36538027 10.1021/acs.jmedchem.2c01499 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine