Compound Detail
CHEMBL4293027
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Basic Information
| ChEMBL ID | CHEMBL4293027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYZLKBXRKFWFHW-SZXQPVLSSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.14
ALogP
6
HBA
1
HBD
69.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panc02 CHEMBL4483283 | EC50 | 5.66 | 5.66 | 2180.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.35 | 5.3 | 4510.0 | 2 |
| ASPC1 CHEMBL612588 | EC50 | 5.24 | 5.24 | 5740.0 | 1 |
| BXPC-3 CHEMBL614530 | EC50 | 5.23 | 5.23 | 5930.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | EC50 | 4.99 | 4.99 | 10300.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panc02 | EC50 | = | 2180.0 | nM | 5.66 | Cytotoxicity against mouse Panc02 cells after 48 hrs by MTT assay | 29287249 |
| Unchecked | EC50 | = | 4510.0 | nM | 5.35 | Cytotoxicity against mouse KCKO cells after 48 hrs by MTT assay | 29287249 |
| Unchecked | EC50 | = | 5620.0 | nM | 5.25 | Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay | 29287249 |
| ASPC1 | EC50 | = | 5740.0 | nM | 5.24 | Cytotoxicity against human AsPC1 cells after 48 hrs by MTT assay | 29287249 |
| BXPC-3 | EC50 | = | 5930.0 | nM | 5.23 | Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay | 29287249 |
| MIA PaCa-2 | EC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay | 29287249 |
| ATP-dependent translocase ABCB1 | EC50 | = | 11000.0 | nM | 4.96 | Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell a... | 29287249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29287249 | 10.1016/j.ejmech.2017.12.024 | Unchecked | 9 |
| 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 |
Data from ChEMBL 36 via Core Engine