Compound Detail
CHEMBL3314601
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C=C(C)C(CC=C(C)C)C[C@@]12C[C@H]3[C@@H](C=C(C)C)[C@@](C(=O)c4ccc(O)c(O)c4)(C1=O)C(=O)[C@@](CC=C(C)C)(C2=O)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL3314601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZEUWVRPGGVSMR-UJFGPWOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
7.90
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 24960143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960143 | 10.1021/np5003498 | HepG2 | 1 |
| 24960143 | 10.1021/np5003498 | MCF7 | 1 |
| 24960143 | 10.1021/np5003498 | MDA-MB-231 | 1 |
| 24960143 | 10.1021/np5003498 | ADMET | 1 |
| 24960143 | 10.1021/np5003498 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine