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Compound Detail

CHEMBL5775609

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C[C@H]1[C@H]2C(=O)c3ccc(NC(CO)CO)cc3[C@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5775609
Phase Preclinical
Structure Type MOL
InChI Key DZAXUMWVIDHSHQ-JBZDTAIVSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
2.03
ALogP
5
HBA
3
HBD
72.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N2O3
MW 358.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.50

Activity Summary

Ki 5 meas. best 6.31
EC50 4 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 6.97 6.97 107.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 6.31 6.31 494.0 3
Mu-type opioid receptor
CHEMBL233
 EC50 6.24 6.23 580.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.74 5.74 1807.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 107.0 nM 6.97 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor EC50 = 107.0 nM 6.97 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Kappa-type opioid receptor Ki = 494.0 nM 6.31 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Kappa-type opioid receptor Ki = 494.0 nM 6.31 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Kappa-type opioid receptor Ki = 494.0 nM 6.31 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -
Mu-type opioid receptor EC50 = 580.0 nM 6.24 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor EC50 = 598.0 nM 6.22 cAMP Accumulation Assay: Inhibition of cAMP accumulation by select compounds was... -
Mu-type opioid receptor Ki = 1807.0 nM 5.74 Radioligand Competition Binding Assay: Competition binding experiments were cond... -
Mu-type opioid receptor Ki = 1807.0 nM 5.74 Radioligand Competition Binding Assay: The binding affinities of certain compoun... -

Data from ChEMBL 36 via Core Engine