Compound Detail
CHEMBL458338
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O=C(Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1O)OCO2)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL458338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHYATGLZAWTQBW-MKWLTTDUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
2.09
ALogP
9
HBA
3
HBD
140.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human BxPC3 cells after 3 days by MTT assay | 19199649 |
| PC-3 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 19199649 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 19199649 |
| A549 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 19199649 |
| MCF7 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 19199649 |
| LoVo | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human LoVo cells after 3 days by MTT assay | 19199649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19199649 | 10.1021/jm8013585 | PC-3 | 1 |
| 19199649 | 10.1021/jm8013585 | NON-PROTEIN TARGET | 1 |
| 19199649 | 10.1021/jm8013585 | BXPC-3 | 1 |
| 19199649 | 10.1021/jm8013585 | LoVo | 1 |
| 19199649 | 10.1021/jm8013585 | A549 | 1 |
| 19199649 | 10.1021/jm8013585 | MCF7 | 1 |
| 19199649 | 10.1021/jm8013585 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine