Compound Detail
CHEMBL1078318
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C=CCNC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL1078318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQJHUIYCGAWSTG-WVRTZRCQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.8
MW (Da)
8.01
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| SW948 CHEMBL1075598 | IC50 | 4.75 | 4.75 | 17620.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.75 | 4.75 | 17730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as... | 19691293 |
| SW948 | IC50 | = | 17620.0 | nM | 4.75 | Antiproliferative activity against human SW948 cells after 3 days by XTT assay | 19691293 |
| HCT-116 | IC50 | = | 17730.0 | nM | 4.75 | Antiproliferative activity against human HCT116 cells after 3 days by XTT assay | 19691293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19691293 | 10.1021/np900312u | MDA-MB-231 | 1 |
| 19691293 | 10.1021/np900312u | SW948 | 1 |
| 19691293 | 10.1021/np900312u | HCT-116 | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 2-alpha | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine