Compound Detail
CHEMBL5175478
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C/C(=C\c1csc(C)n1)[C@H]1C[C@H]2O[C@@]2(C)CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5175478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXRSDHAAWVKZLJ-RPKUKQMBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
4.48
ALogP
8
HBA
2
HBD
109.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L929 CHEMBL612267 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| A549 CHEMBL392 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L929 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against mouse L929 cells assessed as inhibition of cell growth incu... | 36130285 |
| MCF7 | IC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 36130285 |
| KB 3-1 | IC50 | = | 2.8 | nM | 8.55 | Cytotoxicity against human KB 3-1 cells assessed as inhibition of cell growth in... | 36130285 |
| PC-3 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth incu... | 36130285 |
| A-431 | IC50 | = | 3.1 | nM | 8.51 | Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc... | 36130285 |
| A549 | IC50 | = | 3.4 | nM | 8.47 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 36130285 |
| SK-OV-3 | IC50 | = | 7.5 | nM | 8.12 | Cytotoxicity against human SK-OV-3 cells assessed as inhibition of cell growth i... | 36130285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36130285 | 10.1021/acs.jnatprod.2c00554 | L929 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | KB 3-1 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | MCF7 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | SK-OV-3 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | PC-3 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | A-431 | 1 |
| 36130285 | 10.1021/acs.jnatprod.2c00554 | A549 | 1 |
Data from ChEMBL 36 via Core Engine