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Compound Detail

CHEMBL6060876

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COCCOCCOCCOCCOCCNc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6060876
Phase Preclinical
Structure Type MOL
InChI Key AZHSPISGLOGUCV-MMAROVTRSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

609.8
MW (Da)
5.13
ALogP
9
HBA
2
HBD
90.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H51N3O6
MW 609.81
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.14

Activity Summary

EC50 4 meas. best 8.15
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.3 8.3 5.0 2
Kappa-type opioid receptor
CHEMBL237
 EC50 8.15 8.15 7.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.24 7.235 58.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 6.72 6.72 189.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 5.0 nM 8.3 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 5.0 nM 8.3 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor EC50 = 7.0 nM 8.15 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 7.0 nM 8.15 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor Ki = 58.0 nM 7.24 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Mu-type opioid receptor Ki = 58.5 nM 7.23 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Mu-type opioid receptor EC50 = 189.0 nM 6.72 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor EC50 = 189.0 nM 6.72 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -

Data from ChEMBL 36 via Core Engine