Compound Detail
CHEMBL4277892
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Basic Information
| ChEMBL ID | CHEMBL4277892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMKPPNZLXDSORZ-JLHYYAGUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
1.25
ALogP
3
HBA
2
HBD
39.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panc02 CHEMBL4483283 | EC50 | 5.92 | 5.92 | 1210.0 | 1 |
| ASPC1 CHEMBL612588 | EC50 | 5.66 | 5.66 | 2170.0 | 1 |
| BXPC-3 CHEMBL614530 | EC50 | 5.6 | 5.6 | 2520.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.55 | 5.525 | 2830.0 | 2 |
| MIA PaCa-2 CHEMBL614725 | EC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panc02 | EC50 | = | 1210.0 | nM | 5.92 | Cytotoxicity against mouse Panc02 cells after 48 hrs by MTT assay | 29287249 |
| ASPC1 | EC50 | = | 2170.0 | nM | 5.66 | Cytotoxicity against human AsPC1 cells after 48 hrs by MTT assay | 29287249 |
| BXPC-3 | EC50 | = | 2520.0 | nM | 5.6 | Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay | 29287249 |
| Unchecked | EC50 | = | 2830.0 | nM | 5.55 | Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay | 29287249 |
| Unchecked | EC50 | = | 3140.0 | nM | 5.5 | Cytotoxicity against mouse KCKO cells after 48 hrs by MTT assay | 29287249 |
| MIA PaCa-2 | EC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay | 29287249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Mus musculus | 24 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Unchecked | 8 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Panc02 | 6 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | ASPC1 | 6 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | ATP-dependent translocase ABCB1 | 1 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Sigma intracellular receptor 2 | 1 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | MIA PaCa-2 | 1 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | BXPC-3 | 1 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | PANC-1 | 1 |
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine