Compound Detail
CHEMBL3092735
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COc1ccc(C(=O)O[C@H]2C=COC=C3C[C@]45SSSS[C@](Cc6ccc(O)cc6)(C(=O)N4[C@@H]32)N(C)C5=O)cc1O
Basic Information
| ChEMBL ID | CHEMBL3092735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONXASDRNDFVLMR-DOQQYFFYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
4.46
ALogP
12
HBA
2
HBD
125.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 6.885 | 100.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by Alamar Blue assay | 24251417 |
| SF-268 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human SF268 cells after 72 hrs by Alamar Blue assay | 24251417 |
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human CHP100 cells after 72 hrs by Alamar Blue assay | 24251417 |
| MCF7 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human MCF7 cells after 72 hrs by Alamar Blue assay | 24251417 |
| NCI-H460 | IC50 | = | 150.0 | nM | 6.82 | Cytotoxicity against human NCI-H460 cells after 72 hrs by Alamar Blue assay | 24251417 |
| NON-PROTEIN TARGET | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human PC3M cells after 72 hrs by Alamar Blue assay | 24251417 |
| ADMET | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human WI38 cells after 72 hrs by Alamar Blue assay | 24251417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24251417 | 10.1021/np400762k | NON-PROTEIN TARGET | 2 |
| 24251417 | 10.1021/np400762k | ADMET | 1 |
| 24251417 | 10.1021/np400762k | MDA-MB-231 | 1 |
| 24251417 | 10.1021/np400762k | MCF7 | 1 |
| 24251417 | 10.1021/np400762k | SF-268 | 1 |
| 24251417 | 10.1021/np400762k | NCI-H460 | 1 |
| 27557418 | 10.1021/acs.jnatprod.6b00498 | Cryptococcus neoformans | 1 |
| 27557418 | 10.1021/acs.jnatprod.6b00498 | NON-PROTEIN TARGET | 1 |
| 27557418 | 10.1021/acs.jnatprod.6b00498 | Staphylococcus aureus | 1 |
| 27557418 | 10.1021/acs.jnatprod.6b00498 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine