Compound Detail
CHEMBL446315
ERGOCRISTINE Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL446315 |
| Name | ERGOCRISTINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFIYUQVAZFDEE-MKTPKCENSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
2.63
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
Ki 4 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 4.88 | 4.625 | 13330.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL3467 | Ki | 4.82 | 4.82 | 15300.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | Ki | 4.41 | 4.41 | 39400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | Ki | = | 13330.0 | nM | 4.88 | TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expre... | 11961113 |
| ATP-dependent translocase ABCB1 | Ki | = | 15300.0 | nM | 4.82 | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expre... | 12235267 |
| ATP-dependent translocase ABCB1 | Ki | = | 39400.0 | nM | 4.41 | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expre... | 12235267 |
| ATP-dependent translocase ABCB1 | Ki | = | 42800.0 | nM | 4.37 | TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in MDR1-expres... | 11961113 |
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 |
| 18457386 | 10.1021/jm7015683 | ATP-binding cassette sub-family C member 2 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine