Compound Detail
CHEMBL5314404
AJMALINE 🧪 Phase III
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🧪 Phase III
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5314404 |
| Name | AJMALINE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | CJDRUOGAGYHKKD-OVXZWHIBSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
20
Publications
5
Known Names
1
Indications
Molecular Properties
326.4
MW (Da)
1.55
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Indications
Arrhythmias, Cardiac
ATC Classification
C01BA05
ajmaline
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CARDIAC THERAPY
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Sodium channel alpha subunit CHEMBL2331043 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | IC50 | 4.15 | 4.15 | 70800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 49.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 1000.0 | nM | 6.0 | DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1040.0 | nM | 5.98 | Inhibition of hERG K channel | 21300721 |
| Sodium channel alpha subunit | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of Na channel (species unknown) | 21300721 |
| Voltage-gated L-type calcium channel | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of voltage-gated L-type Ca channel (species unknown) | 21300721 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 70800.0 | nM | 4.15 | Inhibition of L-type calcium channel measured using whole-cell patch clamp in ra... | 22761000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885861 | Rattus norvegicus | 1474 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | Unchecked | 11 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | NON-PROTEIN TARGET | 8 |
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 10891117 | 10.1021/jm0000564 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 10891117 | 10.1021/jm0000564 | No relevant target | 2 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 18558492 | 10.1016/j.bmc.2008.05.074 | Leishmania amazonensis | 1 |
| 21300721 | 10.1093/cvr/cvr044 | Sodium channel alpha subunit | 1 |
| 21300721 | 10.1093/cvr/cvr044 | Voltage-gated L-type calcium channel | 1 |
| 21300721 | 10.1093/cvr/cvr044 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21300721 | 10.1093/cvr/cvr044 | ADMET | 1 |
| 22761000 | 10.1002/jat.2784 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 18558492 | 10.1016/j.bmc.2008.05.074 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine