Compound Detail
CHEMBL4580121
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CC1(C)CC[C@]2(C(=O)OCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4580121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJVIBRQMXOSOKG-PRGPMLBASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.8
MW (Da)
5.87
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| KB CHEMBL398 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31718182 |
| KB | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human KB cells incubated for 72 hrs by SRB as... | 31718182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718182 | 10.1021/acs.jnatprod.9b00659 | A549 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MDA-MB-231 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | KB | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | Unchecked | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MCF7 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine