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Compound Detail

CHEMBL101519

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O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101519
Phase Preclinical
Structure Type MOL
InChI Key WXOUFNFMPVMGFZ-XEGDMQTMSA-N
5
Targets
8
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.22
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.73
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 C27H27NO4
MW 429.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.10

Activity Summary

Ki 8 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.08 8.755 0.8 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.74 8.585 1.8 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.72 8.72 1.9 1
Mu-type opioid receptor
CHEMBL4354
 Ki 7.48 7.48 33.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.47 7.325 34.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 24.0 nM -
Ke - - Cavia porcellus
Ke 53.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.83 nM 9.08 Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE liga... 8126697
Delta-type opioid receptor Ki = 1.8 nM 8.74 Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET liga... 8126697
Mu-type opioid receptor Ki = 1.9 nM 8.72 Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand 8126697
Delta-type opioid receptor Ki = 3.7 nM 8.43 Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid... 10091684
Delta-type opioid receptor Ki = 3.7 nM 8.43 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Mu-type opioid receptor Ki = 33.0 nM 7.48 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Kappa-type opioid receptor Ki = 34.0 nM 7.47 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Kappa-type opioid receptor Ki = 66.0 nM 7.18 Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... 8126697

Literature References

PubMed DOI Target Context # Activities
9767654 10.1021/jm980384s Delta-type opioid receptor 5
8126697 10.1021/jm00031a006 Delta-type opioid receptor 4
8126697 10.1021/jm00031a006 Mu-type opioid receptor 3
8126697 10.1021/jm00031a006 Kappa-type opioid receptor 3
9767654 10.1021/jm980384s Mu-type opioid receptor 3
9767654 10.1021/jm980384s Kappa-type opioid receptor 3
9767654 10.1021/jm980384s Unchecked 2
8126697 10.1021/jm00031a006 Opioid receptors; delta & kappa 1
10091684 10.1016/s0960-894x(98)00745-8 Delta-type opioid receptor 1
10091684 10.1016/s0960-894x(98)00745-8 Opioid receptors; mu & delta 1
9057861 10.1021/jm960573f Mu-type opioid receptor 1
9057861 10.1021/jm960573f Delta-type opioid receptor 1
9057861 10.1021/jm960573f Kappa-type opioid receptor 1
9057861 10.1021/jm960573f Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine