Compound Detail
CHEMBL339586
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Basic Information
| ChEMBL ID | CHEMBL339586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJHABGPPCLHLLV-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
197.2
MW (Da)
1.72
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1400.0 | nM | 5.85 | The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition | 11689065 |
| HCT-116 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HCT-116 cells incubated for 72 hrs by MTT assay | 37406384 |
| MIA PaCa-2 | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human MIA PaCa-2 cells incubated for 72 hrs by MTT assay | 37406384 |
| PANC-1 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human PANC-1 cells incubated for 72 hrs by MTT assay | 37406384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6436442 | 10.1021/np50034a026 | Aldo-keto reductase family 1 member B1 | 4 |
| 11689065 | 10.1021/jm010116l | Poly [ADP-ribose] polymerase 1 | 1 |
| 18423800 | 10.1016/j.ejmech.2008.02.044 | K562 | 1 |
| 18423800 | 10.1016/j.ejmech.2008.02.044 | CHO | 1 |
| 18423800 | 10.1016/j.ejmech.2008.02.044 | B16 | 1 |
| 20951593 | 10.1016/j.bmc.2010.09.041 | Unchecked | 1 |
| - | 10.1007/s00044-010-9384-4 | Radical scavenging activity | 1 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | HCT-116 | 1 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | MIA PaCa-2 | 1 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine