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Compound Detail

CHEMBL415284

NALORPHINE
🧪 Phase II
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🧪 Phase II
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415284
Name NALORPHINE
Phase Phase II
Structure Type MOL
InChI Key UIQMVEYFGZJHCZ-SSTWWWIQSA-N

Known Names

Nalorfina Nalorphine Nalorphine serb
12
Targets
25
Activities
3
Assay Types
4
PK Parameters
20
Publications
3
Known Names

Molecular Properties

311.4
MW (Da)
1.75
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem nal-

Extended Properties

Molecular Formula C19H21NO3
MW 311.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.10

ATC Classification

V03AB02
nalorphine
Level 1: VARIOUS
Level 2: ALL OTHER THERAPEUTIC PRODUCTS

Activity Summary

IC50 16 meas. best 8.7
Ki 7 meas. best 9.72
EC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.72 9.58 0.2 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.42 9.06 0.4 2
Opioid receptor
CHEMBL2094129
 EC50 8.82 8.82 1.5 1
Opioid receptor
CHEMBL2094129
 IC50 8.7 8.46 2.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 8.19 8.19 6.5 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 EC50 7.7 7.7 20.0 1
Cavia porcellus
CHEMBL369
 IC50 7.61 7.45 24.3 2
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 7.55 7.55 28.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.32 6.0838 48.0 8
Opioid receptor
CHEMBL2095192
 IC50 7.23 7.015 59.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.92 6.92 120.0 1
Mus musculus
CHEMBL375
 IC50 6.27 6.27 535.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 4.47 nM Cavia porcellus
Ke 28.7 nM Mus musculus
Ke 4.5 - -
Ke 4.47 nM Sus scrofa

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.19 nM 9.72 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Mu-type opioid receptor Ki = 0.36 nM 9.44 Binding affinity to human mu opioid receptor 26390077
Kappa-type opioid receptor Ki = 0.38 nM 9.42 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Opioid receptor EC50 = 1.5 nM 8.82 Binding affinity to rat brain opioid receptor 73588
Opioid receptor IC50 = 2.0 nM 8.7 Displacement of [3H]-naloxone from rat opioid receptor after 30 mins by liquid s... 207868
Kappa-type opioid receptor Ki = 2.0 nM 8.7 Binding affinity to human kappa opioid receptor 26390077
Opioid receptor IC50 = 6.0 nM 8.22 Displacement of [3H]-naloxone from rat opioid receptor after 30 mins by liquid s... 207868
Mu-type opioid receptor Ki = 6.5 nM 8.19 Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radiolig... 2831363
Kappa-type opioid receptor Ki = 15.0 nM 7.82 Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC a... 2831363
Unchecked EC50 = 20.0 nM 7.7 Displacement of [3H]etorphine from opioid receptor in rat cerebrum 17962026
Cavia porcellus IC50 = 24.3 nM 7.61 Opioid agonistic activity was measured in guinea pig ileum 7205890
Opioid receptors; mu/kappa/delta IC50 = 28.0 nM 7.55 Evaluated the ability to protect against the irreversible antagonism of morphine... 6312042
Sigma non-opioid intracellular receptor 1 IC50 = 48.0 nM 7.32 Inhibition of specific binding of [3H]NANM of sigma receptor in Guinea pig brain... 1469697
Cavia porcellus IC50 = 51.3 nM 7.29 Irreversible antagonistic potency in guinea pig ileal longitudinal muscle (GPI) 6310111
Opioid receptor IC50 = 59.0 nM 7.23 Concentration required to inhibit the stereospecific [3H]diprenorphine binding O... 6292421
Sigma non-opioid intracellular receptor 1 IC50 = 93.0 nM 7.03 Inhibition of specific binding of [3H]3-PPP to sigma receptor in Guinea pig brai... 1469697
Delta-type opioid receptor Ki = 120.0 nM 6.92 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293
Opioid receptor IC50 = 160.0 nM 6.8 Concentration required to inhibit the stereospecific [3H]diprenorphine binding O... 6292421
Mus musculus IC50 = 535.0 nM 6.27 Opioid agonistic activity was measured in mouse vas deferens 7205890
Sigma non-opioid intracellular receptor 1 IC50 = 625.0 nM 6.2 Inhibition of specific binding of [3H]DTG to sigma receptor in Guinea pig brain ... 1469697

Literature References

PubMed DOI Target Context # Activities
1469697 10.1021/jm00103a005 Sigma non-opioid intracellular receptor 1 8
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 4
17962026 10.1016/j.bmc.2007.10.030 Mus musculus 4
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 4
6292421 10.1021/jm00353a002 Opioid receptor 4
6708055 10.1021/jm00370a019 Mus musculus 4
845878 10.1021/jm00213a027 Mus musculus 3
20014752 10.1021/tx900326k Hepatotoxicity 3
207868 10.1021/jm00203a002 Opioid receptor 3
73588 10.1021/jm00199a018 Unchecked 2
6312042 10.1021/jm00364a001 Unchecked 2
6767032 10.1021/jm00176a013 Rattus norvegicus 2
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
7192744 10.1021/jm00186a025 Rattus norvegicus 2
15781124 10.1016/j.pharmthera.2004.10.013 UDP-glucuronosyltransferase 2B7 2
31481 10.1021/jm00210a013 Mus musculus 2
2845084 10.1021/jm00118a028 Mus musculus 2
7205890 10.1021/jm00134a018 Mus musculus 2
31481 10.1021/jm00210a013 Rattus norvegicus 2
15781124 10.1016/j.pharmthera.2004.10.013 UDP-glucuronosyltransferase 1A1 2

Data from ChEMBL 36 via Core Engine