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Compound Detail

CHEMBL102497

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C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102497
Phase Preclinical
Structure Type MOL
InChI Key DZIVFTSZIVQCKX-BWKNWUBXSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
5.20
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N3O
MW 405.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 8.25
Kd 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 Ki 8.25 8.085 5.6 2
Mu-type opioid receptor
CHEMBL270
 Ki 5.92 5.75 1212.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.84 5.66 1448.0 2
Mu-type opioid receptor
CHEMBL4354
 Kd 5.75 5.595 1782.0 2
Kappa-type opioid receptor
CHEMBL3952
 Kd 5.53 5.53 2952.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 5.58 nM 8.25 Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand 10612597
Delta-type opioid receptor Ki = 11.9 nM 7.92 Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand 10571174
Mu-type opioid receptor Ki = 1212.0 nM 5.92 Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand 10571174
Kappa-type opioid receptor Ki = 1448.0 nM 5.84 Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand 10612597
Mu-type opioid receptor Kd = 1782.0 nM 5.75 Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assa... 10612597
Mu-type opioid receptor Ki = 2623.0 nM 5.58 Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand 10612597
Kappa-type opioid receptor Kd = 2952.0 nM 5.53 Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding a... 10612597
Kappa-type opioid receptor Ki = 3284.0 nM 5.48 Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand 10571174
Mu-type opioid receptor Kd = 3604.0 nM 5.44 Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assa... 10612597

Literature References

PubMed DOI Target Context # Activities
10612597 10.1016/s0960-894x(99)00613-7 Mu-type opioid receptor 5
10612597 10.1016/s0960-894x(99)00613-7 Kappa-type opioid receptor 3
10612597 10.1016/s0960-894x(99)00613-7 Delta-type opioid receptor 2
10571174 10.1016/s0960-894x(99)00525-9 Mu-type opioid receptor 1
10571174 10.1016/s0960-894x(99)00525-9 Delta-type opioid receptor 1
10571174 10.1016/s0960-894x(99)00525-9 Kappa-type opioid receptor 1
10571174 10.1016/s0960-894x(99)00525-9 Opioid receptors; mu & delta 1
10612597 10.1016/s0960-894x(99)00613-7 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine