Compound Detail
CHEMBL1098773
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Basic Information
| ChEMBL ID | CHEMBL1098773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWGIFJNXSKZGKI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
208.6
MW (Da)
0.87
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
EC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human T cells after 48 hrs by MTT assay | 20363637 |
| HL-60 | IC50 | = | 3260.0 | nM | 5.49 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 20363637 |
| Protein S100-A4 | EC50 | = | 13500.0 | nM | 4.87 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27663546 | 10.1016/j.bmc.2016.09.028 | Matrix protein P17 | 2 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | HL-60 | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | ADMET | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | NON-PROTEIN TARGET | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | Mycobacterium tuberculosis | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | No relevant target | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | HEK-293T | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | MT4 | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | CEM-SS | 1 |
| 30562026 | 10.1021/acs.jmedchem.8b01720 | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine