Compound Detail
CHEMBL1385840
ERGOCORNINE Enter ChEMBL ID:
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CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL1385840 |
| Name | ERGOCORNINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJYGDMFEEDNVBF-OGGGUQDZSA-N |
22
Targets
40
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
2.04
ALogP
6
HBA
3
HBD
118.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 20 meas. best 9.01
IC50 18 meas. best 8.54
EC50 2 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.63 | 8.63 | 2.4 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 8.52 | 8.52 | 3.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | IC50 | 8.29 | 8.29 | 5.2 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.83 | 6.83 | 147.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 6.53 | 6.53 | 294.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.7 | 5.7 | 1993.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | Ki | 4.72 | 4.72 | 19100.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 4.61 | 4.61 | 24500.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11961113 | 10.1124/mol.61.5.964 | ATP-dependent translocase ABCB1 | 2 |
| 12235267 | 10.1124/jpet.102.037549 | ATP-dependent translocase ABCB1 | 2 |
| 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 |
| 423180 | 10.1021/jm00187a008 | Rattus norvegicus | 1 |
| 561190 | 10.1021/jm00218a025 | Rattus norvegicus | 1 |
| 1246056 | 10.1021/jm00223a016 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine