Compound Detail
CHEMBL1255837
DIHYDROERGOCRISTINE MESYLATE Enter ChEMBL ID:
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CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL1255837 |
| Name | DIHYDROERGOCRISTINE MESYLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPXACGZWWVIDGR-SPZWACKZSA-N |
| Parent Compound | CHEMBL601773 |
| Active Moiety | CHEMBL601773 |
25
Targets
52
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
2.72
ALogP
6
HBA
3
HBD
118.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 30 meas. best 9.14
Ki 20 meas. best 9.38
EC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.44 | 7.06 | 3.6 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.37 | 8.37 | 4.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.27 | 6.955 | 5.4 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 6.62 | 6.62 | 239.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.5 | 6.0571 | 316.2 | 7 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.46 | 6.46 | 345.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.23 | 6.23 | 589.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 6.09 | 6.09 | 819.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 5.93 | 5.93 | 1179.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.61 | 5.61 | 2481.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 5.48 | 5.48 | 3308.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | IC50 | 5.31 | 5.31 | 4912.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 7 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 20547819 | 10.1128/aac.01777-09 | ADMET | 1 |
| 20547819 | 10.1128/aac.01777-09 | Trypanosoma cruzi | 1 |
| 20547819 | 10.1128/aac.01777-09 | Unchecked | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 29043803 | 10.1021/acs.jnatprod.6b01052 | HL | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine