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Compound Detail

CHEMBL982

NALMEFENE
💊 Approved Drug
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💊 Approved Drug
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL982
Name NALMEFENE
Phase Approved
Structure Type MOL
InChI Key WJBLNOPPDWQMCH-MBPVOVBZSA-N
Therapeutic ✓ Yes

Known Names

JF-1 JKB-121 Nalmefene Nalmefeno Nalmetrene ORF 1167 ORF 11676 ORF-1167 ORF-11676 Selincro SRD-174 SRD174
6
Targets
19
Activities
3
Assay Types
15
PK Parameters
20
Publications
12
Known Names
8
Indications

Molecular Properties

339.4
MW (Da)
2.51
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1995
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral Topical

Flags

Natural Product
USAN Stem nal-
USAN Year 1981

Extended Properties

Molecular Formula C21H25NO3
MW 339.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.84

Indications

Alcoholism Substance-Related Disorders Dermatitis, Atopic Gambling Non-alcoholic Fatty Liver Disease Smoking Cessation Kidney Diseases Opioid-Related Disorders

ATC Classification

N07BB05
nalmefene
Level 1: NERVOUS SYSTEM
Level 2: OTHER NERVOUS SYSTEM DRUGS

Activity Summary

Ki 16 meas. best 10.08
Kd 2 meas. best 9.53
IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 10.08 9.495 0.1 4
Mu-type opioid receptor
CHEMBL233
 Ki 9.62 9.316 0.2 5
Mu-type opioid receptor
CHEMBL270
 Ki 9.54 9.54 0.3 1
Mu-type opioid receptor
CHEMBL233
 Kd 9.53 9.53 0.3 1
Delta-type opioid receptor
CHEMBL236
 Kd 9.04 9.04 0.9 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.7 8.7 2.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.47 8.47 3.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.03 7.8975 9.3 4
Kappa-type opioid receptor
CHEMBL237
 IC50 6.11 6.11 779.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Homo sapiens
CL 15.0 mL.min-1.kg-1 Homo sapiens
Fu 0.65 - Homo sapiens
Ke 0.34 nM Homo sapiens
Ke 1.02 nM Homo sapiens
Ke 0.15 nM Homo sapiens
MRT 9.1 hr Homo sapiens
T1/2 1.667 hr Rattus norvegicus
T1/2 0.3333 hr Mus musculus
T1/2 0.3333 hr Homo sapiens
T1/2 1.667 hr Rattus norvegicus
T1/2 0.3333 hr Mus musculus
T1/2 0.3333 hr Homo sapiens
T1/2 8.8 hr Homo sapiens
T1/2 11.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.083 nM 10.08 Displacement of [3H]U69,593 from human kappa-opioid receptor expressed in CHO ce... 27299736
Kappa-type opioid receptor Ki = 0.12 nM 9.92 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Mu-type opioid receptor Ki = 0.24 nM 9.62 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cell me... 27299736
Mu-type opioid receptor Ki = 0.29 nM 9.54 Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in ra... 8410999
Mu-type opioid receptor Kd = 0.2951 nM 9.53 Activity at human mu opioid receptor by [35S]GTPgammaS binding assay 18298057
Mu-type opioid receptor Ki = 0.3 nM 9.52 Binding affinity to MOR (unknown origin) assessed as inhibition constant 38156970
Mu-type opioid receptor Ki = 0.44 nM 9.36 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Mu-type opioid receptor Ki = 0.91 nM 9.04 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 18298057
Mu-type opioid receptor Ki = 0.91 nM 9.04 Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells by v... 19683449
Delta-type opioid receptor Kd = 0.912 nM 9.04 Activity at human delta opioid receptor by [35S]GTPgammaS binding assay 18298057
Kappa-type opioid receptor Ki = 1.03 nM 8.99 Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... 18298057
Kappa-type opioid receptor Ki = 1.03 nM 8.99 Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells ... 19683449
Kappa-type opioid receptor Ki = 2.0 nM 8.7 Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in gui... 8410999
Delta-type opioid receptor Ki = 3.4 nM 8.47 Binding affinity towards delta-opioid receptor by displacement of [3H]DADL in ra... 8410999
Delta-type opioid receptor Ki = 9.3 nM 8.03 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293
Delta-type opioid receptor Ki = 13.26 nM 7.88 Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... 18298057
Delta-type opioid receptor Ki = 13.26 nM 7.88 Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells b... 19683449
Delta-type opioid receptor Ki = 16.0 nM 7.8 Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... 27299736
Kappa-type opioid receptor IC50 = 779.0 nM 6.11 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -

Literature References

PubMed DOI Target Context # Activities
16472241 10.2174/1570163043334794 Hepatotoxicity 18
19683449 10.1016/j.bmc.2009.07.069 Rattus norvegicus 8
18426954 10.1124/dmd.108.020479 ADMET 4
8410999 10.1021/jm00072a002 Kappa-type opioid receptor 3
2475628 10.1021/jm00129a009 Mus musculus 3
18298057 10.1021/jm701060e Mu-type opioid receptor 3
18298057 10.1021/jm701060e Delta-type opioid receptor 3
37468498 10.1038/s41467-023-40064-9 Histamine H1 receptor 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 3
18298057 10.1021/jm701060e Liver 2
19445515 10.1021/jm900403j Homo sapiens 2
19683449 10.1016/j.bmc.2009.07.069 Unchecked 2
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
18298057 10.1021/jm701060e Unchecked 2
18298057 10.1021/jm701060e Kappa-type opioid receptor 2
8410999 10.1021/jm00072a002 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine