Compound Detail
CHEMBL601773
DIHYDROERGOCRISTINE 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
Basic Information
| ChEMBL ID | CHEMBL601773 |
| Name | DIHYDROERGOCRISTINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEQITUUQPICUMR-HJPBWRTMSA-N |
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
15
Publications
3
Known Names
1
Indications
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 |
| Chirality | Single Enantiomer |
Indications
Cardiovascular Diseases
ATC Classification
C04AE04
dihydroergocristine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: PERIPHERAL VASODILATORS
C04AE54
dihydroergocristine, combinations
Level 1: CARDIOVASCULAR SYSTEM
Level 2: PERIPHERAL VASODILATORS
Activity Summary
Ki 5 meas. best 8.62
EC50 2 meas. best 6.35
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.35 | 6.125 | 449.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 9.8 | uM | Homo sapiens |
| T1/2 | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 2.4 | nM | 8.62 | Binding affinity to human beta 2 adrenergic receptor assessed as inhibition cons... | 38516587 |
| Plasmodium falciparum | EC50 | = | 449.0 | nM | 6.35 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 1253.0 | nM | 5.9 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| ATP-dependent translocase ABCB1 | Ki | = | 16000.0 | nM | 4.8 | TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expre... | 11961113 |
| Gamma-secretase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of gamma-secretase (unknown origin) | 34153839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12235267 | 10.1124/jpet.102.037549 | ATP-dependent translocase ABCB1 | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 11961113 | 10.1124/mol.61.5.964 | ATP-dependent translocase ABCB1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 34153839 | 10.1016/j.bmc.2021.116270 | Gamma-secretase | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34153839 | 10.1016/j.bmc.2021.116270 | Amyloid-beta precursor protein | 1 |
| 37938154 | 10.1021/acs.jnatprod.3c00661 | 20S proteasome | 1 |
| 38516587 | 10.1039/d3md00677h | ADMET | 1 |
| 38516587 | 10.1039/d3md00677h | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine