Compound Detail
CHEMBL88953
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Basic Information
| ChEMBL ID | CHEMBL88953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEYSQEWYOOUGRZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
3.32
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.54 | 4.54 | 29200.0 | 1 |
| Aminopeptidase N CHEMBL1907 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 4.36 | 4.36 | 43300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.34 | 4.34 | 45900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 29200.0 | nM | 4.54 | Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... | 24169233 |
| Aminopeptidase N | IC50 | = | 32500.0 | nM | 4.49 | Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic ... | 10098663 |
| Dipeptidyl peptidase 4 | IC50 | = | 43300.0 | nM | 4.36 | Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymph... | 10098663 |
| DU-145 | IC50 | = | 45900.0 | nM | 4.34 | Antiproliferative activity against human DU145 cells assessed as growth inhibiti... | 24169233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10098663 | 10.1016/s0960-894x(99)00034-7 | Dipeptidyl peptidase 4 | 2 |
| 10098663 | 10.1016/s0960-894x(99)00034-7 | Aminopeptidase N | 2 |
| 10098663 | 10.1016/s0960-894x(99)00034-7 | NON-PROTEIN TARGET | 2 |
| 9464355 | 10.1021/jm970624o | Aminopeptidase N | 1 |
| 9464355 | 10.1021/jm970624o | Dipeptidyl peptidase 4 | 1 |
| 17845850 | 10.1016/j.bmcl.2007.01.088 | Unchecked | 1 |
| 24169233 | 10.1016/j.bmcl.2013.09.084 | Tubulin | 1 |
| 24169233 | 10.1016/j.bmcl.2013.09.084 | MDA-MB-231 | 1 |
| 24169233 | 10.1016/j.bmcl.2013.09.084 | DU-145 | 1 |
| 24169233 | 10.1016/j.bmcl.2013.09.084 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine