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Compound Detail

CHEMBL6058797

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C[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCOCCOCCOCCOCCOC(F)(F)F)cc4)cc3[C@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6058797
Phase Preclinical
Structure Type MOL
InChI Key VYBAULCMYLXTDS-VZVYNOGCSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

663.8
MW (Da)
6.02
ALogP
9
HBA
2
HBD
90.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H48F3N3O6
MW 663.78
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.17

Activity Summary

Ki 5 meas. best 8.54
EC50 4 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.54 8.54 2.9 3
Kappa-type opioid receptor
CHEMBL237
 EC50 8.21 8.21 6.1 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.36 7.355 44.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 6.89 6.89 128.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 2.86 nM 8.54 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 2.86 nM 8.54 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor Ki = 2.86 nM 8.54 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor EC50 = 6.1 nM 8.21 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 6.1 nM 8.21 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor Ki = 44.0 nM 7.36 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Mu-type opioid receptor Ki = 44.3 nM 7.35 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Mu-type opioid receptor EC50 = 128.0 nM 6.89 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor EC50 = 128.0 nM 6.89 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -

Data from ChEMBL 36 via Core Engine