Compound Detail
CHEMBL1097659
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Basic Information
| ChEMBL ID | CHEMBL1097659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDGIUJGBCWOQCT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.40
ALogP
5
HBA
0
HBD
47.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 110.0 | nM | 6.96 | Antiinflammatory activity in human neutrophils assessed as inhibition of PMA-ind... | 20363637 |
| HL-60 | IC50 | = | 1230.0 | nM | 5.91 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 20363637 |
| ADMET | IC50 | = | 1690.0 | nM | 5.77 | Antiproliferative activity against human T cells after 48 hrs by MTT assay | 20363637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine