Compound Detail
CHEMBL1360
ATRACURIUM 💊 Approved Drug
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💊 Approved Drug
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1360 |
| Name | ATRACURIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | YXSLJKQTIDHPOT-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
2
Targets
3
Activities
3
Assay Types
4
PK Parameters
20
Publications
3
Known Names
Molecular Properties
929.2
MW (Da)
8.07
ALogP
12
HBA
0
HBD
126.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1983 |
| Availability | Prescription |
| Chirality | Racemic |
ATC Classification
M03AC04
atracurium
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS
Activity Summary
IC50 1 meas. best 5.52
Kd 1 meas. best 5.19
Ki 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Small conductance calcium-activated potassium channel protein 3 CHEMBL3780 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
| Small conductance calcium-activated potassium channel protein 3 CHEMBL3780 | Kd | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.7 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.52 | - | Homo sapiens |
| MRT | 0.29 | hr | Homo sapiens |
| T1/2 | 0.31 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of apamin-sensitive SKCa channel of guinea-pig hepatocytes | 15225721 |
| Small conductance calcium-activated potassium channel protein 3 | Ki | = | 5900.0 | nM | 5.23 | Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed ... | 18998663 |
| Small conductance calcium-activated potassium channel protein 3 | Kd | = | 6400.0 | nM | 5.19 | Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... | 18998663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16472241 | 10.2174/1570163043334794 | Hepatotoxicity | 18 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 11123992 | 10.1021/jm0010062 | Felis catus | 6 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 3 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2B | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Androgen receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Progesterone receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2A | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 2 |
| 18998663 | 10.1021/jm800809f | Small conductance calcium-activated potassium channel protein 3 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 15225721 | 10.1016/j.bmcl.2004.05.031 | Unchecked | 1 |
| 11123992 | 10.1021/jm0010062 | Gallus gallus | 1 |
Data from ChEMBL 36 via Core Engine