Compound Detail
CHEMBL5401853
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COc1cc2c(OCCCc3cn([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 | CHEMBL5401853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWYHDJPIIYMHRV-OYYRBGFRSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
761.7
MW (Da)
4.24
ALogP
17
HBA
0
HBD
191.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CFPAC-1 CHEMBL613506 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Panc02 CHEMBL4483283 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| PaTu 8988t CHEMBL4296488 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 277.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 19.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 277.3 | mL.min-1.g-1 | Mus musculus |
| CL | 83.2 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.08333 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CFPAC-1 | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human CFPAC-1 cells assessed as inhibition of... | 36122549 |
| Panc02 | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against mouse Panc02 cells assessed as inhibition of ... | 36122549 |
| PaTu 8988t | IC50 | = | 24.0 | nM | 7.62 | Antiproliferative activity against human PaTu 8988t cells assessed as inhibition... | 36122549 |
| MIA PaCa-2 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... | 36122549 |
| L02 | IC50 | = | 494.0 | nM | 6.31 | 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 | ADMET | 6 |
| 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