Compound Detail
CHEMBL503241
ISOTRILOBINE Enter ChEMBL ID:
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C
Basic Information
| ChEMBL ID | CHEMBL503241 |
| Name | ISOTRILOBINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVMNNRZZJAFEJM-NSOVKSMOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
7.25
ALogP
7
HBA
0
HBD
52.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.41 | 6.255 | 388.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 388.0 | nM | 6.41 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 788.0 | nM | 6.1 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9392886 | 10.1021/np9702042 | NON-PROTEIN TARGET | 6 |
| 9392886 | 10.1021/np9702042 | Unchecked | 5 |
| 16038548 | 10.1021/np050082a | NON-PROTEIN TARGET | 3 |
| 16038548 | 10.1021/np050082a | NUGC-3 | 2 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 16038548 | 10.1021/np050082a | MDA-MB-231 | 1 |
| 16038548 | 10.1021/np050082a | MCF7 | 1 |
| 16038548 | 10.1021/np050082a | HepG2 | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine