Compound Detail
CHEMBL5275224
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C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)CCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5275224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMQGGMLCWDENQG-BZRRHBBESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
7.71
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
EC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Mesenchymal stem cells CHEMBL5058627 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Caspase-3 CHEMBL2334 | EC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34170694 |
| Mesenchymal stem cells | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human mesenchymal bone marrow stem cells measured after 48 ... | 34170694 |
| Caspase-3 | EC50 | = | 20500.0 | nM | 4.69 | Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate... | 34170694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34170694 | 10.1021/acs.jnatprod.1c00262 | MDA-MB-231 | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Mesenchymal stem cells | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Caspase-3 | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine