Compound Detail
CHEMBL1403281
ERGOCRYPTINE Enter ChEMBL ID:
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CC(C)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 | CHEMBL1403281 |
| Name | ERGOCRYPTINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDOTUXAWKBPQJW-NSLWYYNWSA-N |
23
Targets
42
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
2.43
ALogP
6
HBA
3
HBD
118.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 22 meas. best 9.7
IC50 20 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.71 | 8.71 | 1.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.58 | 8.58 | 2.6 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.53 | 8.53 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.7 | 6.7 | 202.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 6.39 | 6.39 | 403.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.01 | 6.01 | 985.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.73 | 5.73 | 1872.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.62 | 5.62 | 2427.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 5.6 | 5.6 | 2496.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 5.19 | 5.05 | 6430.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | Ki | 4.57 | 4.57 | 26900.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | Ki | 4.36 | 4.36 | 43500.0 | 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 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.1016/S0960-894X(00)80644-7 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80644-7 | Gastrin/cholecystokinin type B receptor | 1 |
| 37938154 | 10.1021/acs.jnatprod.3c00661 | 20S proteasome | 1 |
Data from ChEMBL 36 via Core Engine