Compound Detail
CHEMBL325351
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Basic Information
| ChEMBL ID | CHEMBL325351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTHNVHJIFDQKKE-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
268.4
MW (Da)
4.31
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
EC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.21 | 5.21 | 6090.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.95 | 4.95 | 11350.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 4.54 | 4.54 | 28640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 35.0 | nM | 7.46 | Inhibition of DYRK1A (unknown origin) | 33528252 |
| Human immunodeficiency virus 1 | EC50 | = | 37.0 | nM | 7.43 | Antiviral activity against HIV1 in human H9 cells assessed as inhibition of vira... | 11473435 |
| A549 | IC50 | = | 6090.0 | nM | 5.21 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... | 27397495 |
| H9 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human H9 cells | 11473435 |
| SGC-7901 | IC50 | = | 11350.0 | nM | 4.95 | Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a... | 27397495 |
| SMMC-7721 | IC50 | = | 28640.0 | nM | 4.54 | Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ... | 27397495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10612592 | 10.1016/s0960-894x(99)00598-3 | KB | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | A549 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | CAKI-1 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | MCF7 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | 1A9 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | HCT-8 | 1 |
| 10612592 | 10.1016/s0960-894x(99)00598-3 | U-87 MG | 1 |
| 11473435 | 10.1021/np0101189 | H9 | 1 |
| 11473435 | 10.1021/np0101189 | Human immunodeficiency virus 1 | 1 |
| 11473435 | 10.1021/np0101189 | ADMET | 1 |
| 27397495 | 10.1016/j.bmcl.2016.06.087 | MCF7 | 1 |
| 27397495 | 10.1016/j.bmcl.2016.06.087 | SGC-7901 | 1 |
| 27397495 | 10.1016/j.bmcl.2016.06.087 | SMMC-7721 | 1 |
| 27397495 | 10.1016/j.bmcl.2016.06.087 | A549 | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
Data from ChEMBL 36 via Core Engine