Compound Detail
CHEMBL2170108
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Basic Information
| ChEMBL ID | CHEMBL2170108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIMCFYCVDIHDGT-AFUMVMLFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.32
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL4117 | IC50 | 5.05 | 5.05 | 8940.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| ZR-75-30 CHEMBL1075613 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 8940.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
| HCT-116 | IC50 | = | 54000.0 | nM | 4.27 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30109001 |
| ZR-75-30 | IC50 | = | 58000.0 | nM | 4.24 | Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay | 30109001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30109001 | 10.1039/C8MD00219C | Unchecked | 2 |
| 22901392 | 10.1016/j.bmcl.2012.07.086 | Aminopeptidase N | 1 |
| 30109001 | 10.1039/C8MD00219C | A549 | 1 |
| 30109001 | 10.1039/C8MD00219C | HCT-116 | 1 |
| 30109001 | 10.1039/C8MD00219C | ZR-75-30 | 1 |
Data from ChEMBL 36 via Core Engine