Compound Detail
CHEMBL1078125
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1078125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IETQHIUZYMGENT-INDVBAGZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.9
MW (Da)
9.02
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.65 | 4.65 | 22240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as... | 19691293 |
| HCT-116 | IC50 | = | 22240.0 | nM | 4.65 | 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 | HCT-116 | 1 |
| 19691293 | 10.1021/np900312u | SW948 | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 1 | 1 |
| 19691293 | 10.1021/np900312u | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine