Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL299114

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299114
Phase Preclinical
Structure Type MOL
InChI Key YXOMKMVDHCVFCR-JUJMCKSGSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

298.5
MW (Da)
3.69
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2
MW 298.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.60

Activity Summary

Ki 12 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.75 7.0575 18.0 4
Mu-type opioid receptor
CHEMBL4354
 Ki 7.34 6.455 46.0 4
Delta-type opioid receptor
CHEMBL236
 Ki 6.09 5.7025 810.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 18.0 nM 7.75 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 33.0 nM 7.48 Binding affinity was determined against Opioid receptor kappa 1 obtained from gu... 10673107
Kappa-type opioid receptor Ki = 33.0 nM 7.48 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 46.0 nM 7.34 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Mu-type opioid receptor Ki = 82.0 nM 7.09 Binding affinity was determined against Opioid receptor mu 1 obtained from guine... 10673107
Mu-type opioid receptor Ki = 82.0 nM 7.09 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 810.0 nM 6.09 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Delta-type opioid receptor Ki = 1500.0 nM 5.82 Binding affinity was determined against Opioid receptor delta 1 obtained from gu... 10673107
Delta-type opioid receptor Ki = 1500.0 nM 5.82 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 3000.0 nM 5.52 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Delta-type opioid receptor Ki = 8400.0 nM 5.08 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 50000.0 nM 4.3 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 6
12593663 10.1021/jm020429w Mu-type opioid receptor 3
12593663 10.1021/jm020429w Delta-type opioid receptor 3
7359514 10.1021/jm00175a013 Mus musculus 1
7359514 10.1021/jm00175a013 Rattus norvegicus 1
10673107 10.1016/s0960-894x(99)00670-8 Mu-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Delta-type opioid receptor 1
10673107 10.1016/s0960-894x(99)00670-8 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine