Compound Detail
CHEMBL5398095
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C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)CCCC(=O)OCCOc2ccc(-c3cc(=S)ss3)cc2)/C=C/C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5398095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNKUKXVFXDPGOG-VSCYGGSASA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
646.9
MW (Da)
6.83
ALogP
11
HBA
1
HBD
108.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 37329677 |
| A549 | IC50 | = | 580.0 | nM | 6.24 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 37329677 |
| DU-145 | IC50 | = | 690.0 | nM | 6.16 | Antiproliferative activity against human DU-145 cells assessed as reduction in c... | 37329677 |
| HepG2 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 37329677 |
| HeLa | IC50 | = | 850.0 | nM | 6.07 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 37329677 |
| L02 | IC50 | = | 1750.0 | nM | 5.76 | Antiproliferative activity against human L02 cells assessed as reduction in cell... | 37329677 |
| A-375 | IC50 | = | 1820.0 | nM | 5.74 | Antiproliferative activity against human A-375 cells assessed as reduction in ce... | 37329677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37329677 | 10.1016/j.bmc.2023.117380 | MDA-MB-231 | 33 |
| 37329677 | 10.1016/j.bmc.2023.117380 | Cell membrane | 3 |
| 37329677 | 10.1016/j.bmc.2023.117380 | A549 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | DU-145 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | A-375 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | HeLa | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | HepG2 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | L02 | 1 |
| 37329677 | 10.1016/j.bmc.2023.117380 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine