Compound Detail
CHEMBL524656
ISOSUNGUCINE Enter ChEMBL ID:
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C/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/C)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54
Basic Information
| ChEMBL ID | CHEMBL524656 |
| Name | ISOSUNGUCINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUHHQTGJEOQYDV-RARADXCZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
5.66
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.58 | 6.23 | 265.0 | 4 |
| KB CHEMBL398 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 265.0 | nM | 6.58 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 I... | 11170658 |
| Plasmodium falciparum | IC50 | = | 265.0 | nM | 6.58 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... | 12398531 |
| Plasmodium falciparum | IC50 | = | 1315.0 | nM | 5.88 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 11170658 |
| Plasmodium falciparum | IC50 | = | 1320.0 | nM | 5.88 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 12398531 |
| KB | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human KB cells by WST1 assay | 11170658 |
| ADMET | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human WI38 cells by WST1 assay | 11170658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 5 |
| 11170658 | 10.1021/np000285t | Plasmodium falciparum | 4 |
| 11170658 | 10.1021/np000285t | Unchecked | 4 |
| 11170658 | 10.1021/np000285t | KB | 1 |
| 11170658 | 10.1021/np000285t | ADMET | 1 |
Data from ChEMBL 36 via Core Engine