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Compound Detail

CHEMBL17860

LOFEXIDINE
💊 Approved Drug
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💊 Approved Drug
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17860
Name LOFEXIDINE
Phase Approved
Structure Type MOL
InChI Key KSMAGQUYOIHWFS-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Lofexidina Lofexidine
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
2
Known Names
7
Indications

Molecular Properties

259.1
MW (Da)
2.76
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2018
Availability Prescription
Chirality Racemic

Routes of Administration

Oral

Flags

Natural Product First in Class
USAN Year 1986

Extended Properties

Molecular Formula C11H12Cl2N2O
MW 259.14
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.43

Indications

Substance-Related Disorders Opioid-Related Disorders Opioid-Related Disorders Marijuana Abuse Cocaine-Related Disorders Heroin Dependence Liver Failure

ATC Classification

N07BC04
lofexidine
Level 1: NERVOUS SYSTEM
Level 2: OTHER NERVOUS SYSTEM DRUGS

Activity Summary

Ki 5 meas. best 8.36
EC50 3 meas. best 8.86
IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.86 8.86 1.4 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 8.6 8.6 2.5 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.36 8.36 4.4 1
Nischarin
CHEMBL5221
 Ki 8.25 8.25 5.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.2 8.2 6.3 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.17 7.17 67.6 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.16 7.16 69.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.9 6.9 125.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.9 6.9 125.9 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 1.38 nM 8.86 Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed ... 22341244
Adrenergic receptor alpha-2 IC50 = 2.5 nM 8.6 Binding affinity against Alpha-2 adrenergic receptor is the ability to inhibit t... 6142954
Alpha-2A adrenergic receptor Ki = 4.365 nM 8.36 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in C... 22341244
Nischarin Ki = 5.623 nM 8.25 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687
Alpha-2A adrenergic receptor EC50 = 6.31 nM 8.2 Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed ... 22341244
Alpha-2B adrenergic receptor Ki = 67.61 nM 7.17 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in C... 22341244
Alpha-2C adrenergic receptor Ki = 69.18 nM 7.16 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in C... 22341244
Alpha-2B adrenergic receptor EC50 = 125.89 nM 6.9 Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed ... 22341244
5-hydroxytryptamine receptor 1A Ki = 125.89 nM 6.9 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells ... 24900506
Adrenergic receptor alpha-1 IC50 = 660.0 nM 6.18 Binding affinity against alpha-1 adrenergic receptor is the ability to inhibit t... 6142954

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
31158845 10.1038/s41586-019-1291-3 ADMET 75
22341244 10.1016/j.bmc.2012.01.035 Alpha-2C adrenergic receptor 3
22341244 10.1016/j.bmc.2012.01.035 Alpha-2B adrenergic receptor 3
22341244 10.1016/j.bmc.2012.01.035 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
6264080 10.1021/jm00137a006 Adrenergic receptor alpha 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
6142954 10.1021/jm00370a011 Oryctolagus cuniculus 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
6094812 10.1021/jm00378a021 ADMET 1
24900506 10.1021/ml300064v 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine