Compound Detail
CHEMBL455518
CUCURBITACIN A Enter ChEMBL ID:
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CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL455518 |
| Name | CUCURBITACIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHTCCHVMPGDDSL-IVNGUWCNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
2.47
ALogP
9
HBA
4
HBD
158.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bel-7402 CHEMBL614279 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.26 | 4.26 | 55200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bel-7402 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human Bel7402 cells after 72 hrs by SRB assay | 19348465 |
| A549 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human A549 cells after 72 hrs by SRB assay | 19348465 |
| Plasmodium falciparum | IC50 | = | 2920.0 | nM | 5.54 | Antimalarial activity against Plasmodium falciparum NF54 infected in human eryth... | 30108825 |
| CHO | IC50 | = | 55200.0 | nM | 4.26 | Cytotoxicity against CHO cells by MTT assay | 30108825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np50014a012 | Phytophthora cactorum | 1 |
| 19348465 | 10.1021/np800692t | A549 | 1 |
| 19348465 | 10.1021/np800692t | Bel-7402 | 1 |
| 19348465 | 10.1021/np800692t | Signal transducer and activator of transcription 3 | 1 |
| 30108825 | 10.1039/C7MD00063D | Plasmodium falciparum | 1 |
| 30108825 | 10.1039/C7MD00063D | CHO | 1 |
| 30108825 | 10.1039/C7MD00063D | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine