Compound Detail
CHEMBL268745
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Basic Information
| ChEMBL ID | CHEMBL268745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITJCKQTXCLGXHE-GOSISDBHSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
3.68
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 5.63 | 5.2375 | 2320.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 2320.0 | nM | 5.63 | Inhibition of wild type human Jurkat cells after 18 hrs by MTT assay | 17400555 |
| Jurkat | IC50 | = | 7120.0 | nM | 5.15 | Inhibition of human 2-amino-4-(4-heptyloxyphenyl)-2-methylbutanol-resistant huma... | 17400555 |
| Jurkat | IC50 | = | 7720.0 | nM | 5.11 | Inhibition of 2-amino-4-(4-heptyloxyphenyl)-2-methylbutanol-resistant human Jurk... | 17400555 |
| Jurkat | IC50 | = | 8720.0 | nM | 5.06 | Inhibition of 2-amino-4-(4-heptyloxyphenyl)-2-methylbutanol-resistant human Jurk... | 17400555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17400555 | 10.1074/jbc.m609124200 | Jurkat | 13 |
| 17400555 | 10.1074/jbc.m609124200 | NON-PROTEIN TARGET | 3 |
| 9925439 | 10.1016/s0960-894x(97)10188-3 | Rattus norvegicus | 2 |
| 17400555 | 10.1074/jbc.m609124200 | Splenocyte | 2 |
| 17400555 | 10.1074/jbc.m609124200 | Lymphocyte | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine kinase 1 | 1 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine kinase 2 | 1 |
| 17400555 | 10.1074/jbc.m609124200 | Spleen | 1 |
| 17400555 | 10.1074/jbc.m609124200 | ADMET | 1 |
| 17400555 | 10.1074/jbc.m609124200 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine