Compound Detail
CHEMBL5399830
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Basic Information
| ChEMBL ID | CHEMBL5399830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWHWECBOXDIRLL-NEVCXRMESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.73
ALogP
5
HBA
1
HBD
80.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Jurkat CHEMBL397 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 0.4 | nM | 9.4 | Antiproliferative activity against human BXPC-3 cells assessed as inhibition of ... | 35724566 |
| PANC-1 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... | 35724566 |
| MIA PaCa-2 | IC50 | = | 2.7 | nM | 8.57 | Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... | 35724566 |
| Jurkat | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human Jurkat cells assessed as inhibition of ... | 35724566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35724566 | 10.1016/j.ejmech.2022.114504 | Jurkat | 1 |
| 35724566 | 10.1016/j.ejmech.2022.114504 | MIA PaCa-2 | 1 |
| 35724566 | 10.1016/j.ejmech.2022.114504 | BXPC-3 | 1 |
| 35724566 | 10.1016/j.ejmech.2022.114504 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine