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Compound Detail

CHEMBL320218

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C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320218
Phase Preclinical
Structure Type MOL
InChI Key QZUYFNRMMUUWLX-PGRDOPGGSA-N
4
Targets
7
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names

Molecular Properties

323.5
MW (Da)
4.62
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO
MW 323.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.38

Activity Summary

Ki 7 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.16 9.16 0.7 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.1 8.2467 0.8 3
Delta-type opioid receptor
CHEMBL236
 Ki 8.9 8.9 1.3 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.1 nM Homo sapiens
Ke 0.9 nM Homo sapiens
Ke 0.88 nM Homo sapiens
Ke 0.1 nM Homo sapiens
Ke 0.88 nM Homo sapiens
Ke 0.9 nM Homo sapiens
T1/2 0.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in ... 31857840
Mu-type opioid receptor Ki = 0.69 nM 9.16 Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat ... 8410998
Mu-type opioid receptor Ki = 0.69 nM 9.16 Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in ra... 8410999
Kappa-type opioid receptor Ki = 0.7943 nM 9.1 Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-... 31857840
Delta-type opioid receptor Ki = 1.259 nM 8.9 Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed ... 31857840
Kappa-type opioid receptor Ki = 15.0 nM 7.82 Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at fr... 8410998
Kappa-type opioid receptor Ki = 15.0 nM 7.82 Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in gui... 8410999

Literature References

PubMed DOI Target Context # Activities
8410998 10.1021/jm00072a001 Kappa-type opioid receptor 3
8410999 10.1021/jm00072a002 Kappa-type opioid receptor 3
8410998 10.1021/jm00072a001 Mu-type opioid receptor 2
8410999 10.1021/jm00072a002 Mu-type opioid receptor 2
31857840 10.1021/acsmedchemlett.9b00406 Mu-type opioid receptor 2
8410999 10.1021/jm00072a002 Rattus norvegicus 1
21116435 10.1021/ml100126b Mu-type opioid receptor 1
21116435 10.1021/ml100126b Delta-type opioid receptor 1
21116435 10.1021/ml100126b Kappa-type opioid receptor 1
24635568 10.1021/jm500184j Mu-type opioid receptor 1
24635568 10.1021/jm500184j Kappa-type opioid receptor 1
24635568 10.1021/jm500184j Delta-type opioid receptor 1
24635568 10.1021/jm500184j Mus musculus 1
31857840 10.1021/acsmedchemlett.9b00406 ADMET 1
31857840 10.1021/acsmedchemlett.9b00406 Kappa-type opioid receptor 1
31857840 10.1021/acsmedchemlett.9b00406 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine