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Compound Detail

CHEMBL4595328

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O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4595328
Phase Preclinical
Structure Type MOL
InChI Key ZFHQLTFHZHQXAS-BCTJHDQDSA-N
6
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
3.24
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N3O4
MW 485.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.81

Activity Summary

Ki 6 meas. best 9.64
EC50 3 meas. best 8.41
IC50 2 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 10.68 10.68 0.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.64 9.64 0.2 1
Mu-type opioid receptor
CHEMBL2858
 Ki 9.64 9.64 0.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.77 8.77 1.7 1
Kappa-type opioid receptor
CHEMBL4329
 Ki 8.77 8.77 1.7 1
Mu-type opioid receptor
CHEMBL2858
 EC50 8.41 8.41 3.9 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.3 8.3 5.0 1
Kappa-type opioid receptor
CHEMBL4329
 EC50 8.18 8.18 6.7 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.96 7.91 10.9 2
Mu-type opioid receptor
CHEMBL2858
 IC50 7.3 7.3 50.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 0.021 nM 10.68 Inhibition of human ERG expressed in CHO-K1 cells with holding potential of -80 ... 36538027
Mu-type opioid receptor Ki = 0.23 nM 9.64 Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... 36538027
Mu-type opioid receptor Ki = 0.229 nM 9.64 Competition Binding Assay: The competition binding assay was conducted to determ... -
Kappa-type opioid receptor Ki = 1.69 nM 8.77 Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... 36538027
Kappa-type opioid receptor Ki = 1.69 nM 8.77 Competition Binding Assay: The competition binding assay was conducted to determ... -
Mu-type opioid receptor EC50 = 3.85 nM 8.41 Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane asse... 36538027
Delta-type opioid receptor EC50 = 4.99 nM 8.3 Binding affinity to human delta opioid receptor expressed in CHO cell membrane a... 36538027
Kappa-type opioid receptor EC50 = 6.65 nM 8.18 Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane a... 36538027
Delta-type opioid receptor Ki = 10.9 nM 7.96 Competition Binding Assay: The competition binding assay was conducted to determ... -
Delta-type opioid receptor Ki = 13.69 nM 7.86 Binding affinity to human delta opioid receptor expressed in CHO cell membrane a... 36538027
Mu-type opioid receptor IC50 = 50.29 nM 7.3 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 Mu-type opioid receptor 4
36538027 10.1021/acs.jmedchem.2c01499 Kappa-type opioid receptor 4
36538027 10.1021/acs.jmedchem.2c01499 Mus musculus 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