Compound Detail
CHEMBL2040864
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Basic Information
| ChEMBL ID | CHEMBL2040864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYCRTOPQKAMKGM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.71
ALogP
4
HBA
2
HBD
93.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against mouse 3T6 cells after 72 hrs by MTT assay | 22424148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23567963 | 10.1016/j.ejmech.2013.03.023 | Mycobacterium tuberculosis | 3 |
| 22424148 | 10.1021/jm201645r | Unchecked | 2 |
| 22424148 | 10.1021/jm201645r | Dihydrofolate reductase | 1 |
| 22424148 | 10.1021/jm201645r | ADMET | 1 |
Data from ChEMBL 36 via Core Engine