Compound Detail
CHEMBL1253318
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Basic Information
| ChEMBL ID | CHEMBL1253318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVZPXKJOALWIJS-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
259.1
MW (Da)
3.68
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.87 | 5.87 | 1357.0 | 1 |
| OST CHEMBL614210 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Salmonella typhimurium CHEMBL351 | IC50 | 4.71 | 4.71 | 19420.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1357.0 | nM | 5.87 | Inhibition of quorum sensing regulated bioluminescence in wild type Vibrio harve... | 20580562 |
| OST | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human thymidine kinase deficient OST cells assessed as inhi... | 20580562 |
| CCRF-CEM | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human CEM cells assessed as inhibition of cell proliferatio... | 20580562 |
| L1210 | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against mouse L1210 cells assessed as inhibition of cell proliferat... | 20580562 |
| FM3A | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against mouse FM3A cells assessed as inhibition of cell proliferati... | 20580562 |
| Salmonella typhimurium | IC50 | = | 19420.0 | nM | 4.71 | Antimicrobial activity against Salmonella Typhimurium ATCC 14028 assessed as inh... | 20580562 |
| HeLa | IC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... | 20580562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20580562 | 10.1016/j.bmc.2010.05.055 | Salmonella typhimurium | 4 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | Unchecked | 4 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | Vibrio harveyi | 1 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | L1210 | 1 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | FM3A | 1 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | CCRF-CEM | 1 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | HeLa | 1 |
| 20580562 | 10.1016/j.bmc.2010.05.055 | OST | 1 |
Data from ChEMBL 36 via Core Engine