Compound Detail
CHEMBL553851
23,24-DIHYDROCUCURBITACIN B Enter ChEMBL ID:
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CC(=O)OC(C)(C)CCC(=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(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL553851 |
| Name | 23,24-DIHYDROCUCURBITACIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZJJDOYZVRUEDY-NRNCYQGDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.72
ALogP
8
HBA
3
HBD
138.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 12090.0 | nM | 4.92 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22472043 |
| A549 | IC50 | = | 19910.0 | nM | 4.7 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 22472043 |
| MCF7 | IC50 | = | 46300.0 | nM | 4.33 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 25756299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25756299 | 10.1021/acs.jnatprod.5b00054 | Heat shock protein HSP90 | 7 |
| 22472043 | 10.1016/j.bmc.2012.03.001 | A549 | 3 |
| 18088099 | 10.1021/np0704396 | Human immunodeficiency virus 1 | 1 |
| 18088099 | 10.1021/np0704396 | C8166 | 1 |
| 18088099 | 10.1021/np0704396 | Unchecked | 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 |
| 25756299 | 10.1021/acs.jnatprod.5b00054 | MCF7 | 1 |
| 30183289 | 10.1021/acs.jnatprod.8b00461 | Acetylcholinesterase | 1 |
| 33269591 | 10.1021/acs.jnatprod.0c00364 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine