Compound Detail
CHEMBL5425511
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COc1cc2c(OCc3cn([C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL5425511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXBMKIJLLQMWKC-TZZJCIGASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
733.7
MW (Da)
3.81
ALogP
17
HBA
0
HBD
191.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CFPAC-1 CHEMBL613506 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| PaTu 8988t CHEMBL4296488 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| Panc02 CHEMBL4483283 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.91 | 5.91 | 1232.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CFPAC-1 | IC50 | = | 97.0 | nM | 7.01 | Antiproliferative activity against human CFPAC-1 cells assessed as inhibition of... | 36122549 |
| PaTu 8988t | IC50 | = | 163.0 | nM | 6.79 | Antiproliferative activity against human PaTu 8988t cells assessed as inhibition... | 36122549 |
| MIA PaCa-2 | IC50 | = | 248.0 | nM | 6.61 | Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... | 36122549 |
| Panc02 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against mouse Panc02 cells assessed as inhibition of ... | 36122549 |
| L02 | IC50 | = | 1232.0 | nM | 5.91 | Antiproliferative activity against human L02 cells assessed as inhibition of cel... | 36122549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36122549 | 10.1016/j.ejmech.2022.114708 | L02 | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | MIA PaCa-2 | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | CFPAC-1 | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | PaTu 8988t | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | Panc02 | 2 |
Data from ChEMBL 36 via Core Engine