Compound Detail
CHEMBL5268260
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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)N6CCC(N7CCCCC7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5268260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGNBJUFJFIYHSW-VZHCALMGSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
683.0
MW (Da)
8.32
ALogP
6
HBA
0
HBD
76.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
EC50 1 meas. best 4.59
Kd 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Mesenchymal stem cells CHEMBL5058627 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Caspase-3 CHEMBL2334 | Kd | 5.42 | 5.42 | 3800.0 | 1 |
| Caspase-3 CHEMBL2334 | EC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34170694 |
| Mesenchymal stem cells | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human mesenchymal bone marrow stem cells measured after 48 ... | 34170694 |
| Caspase-3 | Kd | = | 3800.0 | nM | 5.42 | Binding affinity to human recombinant caspase 3 at 0.3125 to 5 uM measured after... | 34170694 |
| Caspase-3 | EC50 | = | 25500.0 | nM | 4.59 | 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 | Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 | 11 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | MDA-MB-231 | 9 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | ADMET | 8 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Caspase-3 | 3 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Danio rerio | 3 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Mesenchymal stem cells | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Unchecked | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine