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Compound Detail

CHEMBL290429

CARFENTANIL
🧪 Phase II
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🧪 Phase II
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290429
Name CARFENTANIL
Phase Phase II
Structure Type MOL
InChI Key YDSDEBIZUNNPOB-UHFFFAOYSA-N

Known Names

(4-carbomethoxy fentanyl) 4-carbomethoxyfentanyl Carfentanil Carfentanilo Carfentanyl R 31833
10
Targets
14
Activities
3
Assay Types
0
PK Parameters
19
Publications
6
Known Names
1
Indications

Molecular Properties

394.5
MW (Da)
3.68
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -fentanil
USAN Year 1978

Extended Properties

Molecular Formula C24H30N2O3
MW 394.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.48

Indications

Neuralgia

Activity Summary

Ki 10 meas. best 10.62
EC50 2 meas. best 8.89
IC50 2 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 IC50 10.72 10.72 0.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 10.62 10.62 0.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 10.62 10.335 0.0 2
Opioid receptor
CHEMBL2094129
 Ki 9.6 9.6 0.2 1
Cavia porcellus
CHEMBL369
 EC50 8.89 8.89 1.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.48 8.48 3.3 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.48 8.265 3.3 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.77 7.77 17.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.37 7.37 43.1 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.37 7.205 43.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 0.019 nM 10.72 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 25129170
Mu-type opioid receptor Ki = 0.024 nM 10.62 Binding affinity against Opioid receptor mu 1 10669565
Mu-type opioid receptor Ki = 0.024 nM 10.62 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes 25129170
Mu-type opioid receptor Ki = 0.09 nM 10.05 Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1 2167979
Opioid receptor Ki = 0.25 nM 9.6 Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(... 2167979
Cavia porcellus EC50 = 1.3 nM 8.89 Inhibition of electrically evoked contraction in guinea pig ileum determined in ... 2066993
Delta-type opioid receptor Ki = 3.28 nM 8.48 Binding affinity against Opioid receptor delta 1 10669565
Delta-type opioid receptor Ki = 3.3 nM 8.48 Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes 25129170
Delta-type opioid receptor Ki = 9.0 nM 8.05 Opioid receptor kappa 1 apparent binding constant from rat brain membranes using... 2167979
Delta-type opioid receptor IC50 = 17.0 nM 7.77 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 25129170
Kappa-type opioid receptor Ki = 43.1 nM 7.37 Binding affinity against Opioid receptor kappa 1 10669565
Kappa-type opioid receptor Ki = 43.0 nM 7.37 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... 25129170
Kappa-type opioid receptor Ki = 92.0 nM 7.04 Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum usi... 2167979

Literature References

PubMed DOI Target Context # Activities
31749912 10.1021/acsmedchemlett.9b00404 ADMET 6
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
2066993 10.1021/jm00111a041 Rattus norvegicus 2
25129170 10.1016/j.bmc.2014.07.033 Unchecked 2
25129170 10.1016/j.bmc.2014.07.033 Delta-type opioid receptor 2
25129170 10.1016/j.bmc.2014.07.033 Mu-type opioid receptor 2
2167979 10.1021/jm00171a020 Kappa-type opioid receptor 1
38869493 10.1021/acs.jmedchem.4c00935 Mus musculus 1
31749912 10.1021/acsmedchemlett.9b00404 Mu-type opioid receptor 1
25129170 10.1016/j.bmc.2014.07.033 Kappa-type opioid receptor 1
2167979 10.1021/jm00171a020 Opioid receptor 1
1847432 10.1021/jm00106a051 Rattus norvegicus 1
2167979 10.1021/jm00171a020 Delta-type opioid receptor 1
2167979 10.1021/jm00171a020 Mu-type opioid receptor 1
10669565 10.1021/jm9903702 Kappa-type opioid receptor 1
10669565 10.1021/jm9903702 Delta-type opioid receptor 1
10669565 10.1021/jm9903702 Mu-type opioid receptor 1
2066993 10.1021/jm00111a041 Cavia porcellus 1
6094812 10.1021/jm00378a021 ADMET 1

Data from ChEMBL 36 via Core Engine