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Compound Detail

CHEMBL301835

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C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301835
Phase Preclinical
Structure Type MOL
InChI Key BZXKIAFEGKPVMG-VNYPPZAHSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.6
MW (Da)
5.23
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.78
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2
MW 360.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.28

Activity Summary

Ki 12 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 9.17 8.995 0.7 4
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.68 8.505 2.1 4
Delta-type opioid receptor
CHEMBL236
 Ki 7.27 7.255 54.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.67 nM 9.17 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 0.67 nM 9.17 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 1.5 nM 8.82 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 1.5 nM 8.82 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Kappa-type opioid receptor Ki = 2.1 nM 8.68 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 2.1 nM 8.68 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 4.7 nM 8.33 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 4.7 nM 8.33 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Delta-type opioid receptor Ki = 54.0 nM 7.27 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 54.0 nM 7.27 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Delta-type opioid receptor Ki = 57.0 nM 7.24 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 57.0 nM 7.24 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 4
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 2
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 2
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 2
12593663 10.1021/jm020429w Mu-type opioid receptor 2
12593663 10.1021/jm020429w Delta-type opioid receptor 2
12749896 10.1016/s0960-894x(03)00295-6 Mu-type opioid receptor 1
7359514 10.1021/jm00175a013 Mus musculus 1
7359514 10.1021/jm00175a013 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine