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Compound Detail

CHEMBL5907291

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COCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2=O)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5907291
Phase Preclinical
Structure Type MOL
InChI Key AZUWVIGALJZGFG-WYRQLCSISA-N
1
Targets
9
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
3.35
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38N2O4
MW 430.59
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.07

Activity Summary

EC50 3 meas. best 6.91
IC50 3 meas. best 5.62
Ki 3 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 6.91 6.8633 122.0 3
Kappa-type opioid receptor
CHEMBL237
 Ki 6.26 6.1933 549.0 3
Kappa-type opioid receptor
CHEMBL237
 IC50 5.62 5.5567 2380.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 122.0 nM 6.91 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 139.0 nM 6.86 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 153.0 nM 6.82 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor Ki = 549.0 nM 6.26 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 619.0 nM 6.21 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 769.0 nM 6.11 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor IC50 = 2380.0 nM 5.62 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor IC50 = 2682.0 nM 5.57 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor IC50 = 3333.0 nM 5.48 Radioligand Competition Binding Assay: Competition binding experiments were cond... -

Data from ChEMBL 36 via Core Engine