Compound Detail
CHEMBL1169978
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Basic Information
| ChEMBL ID | CHEMBL1169978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBKIYTGKRUNTRB-NTEUORMPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
0.32
ALogP
5
HBA
4
HBD
100.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Yersinia pestis CHEMBL614597 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.47 | 4.47 | 33670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Yersinia pestis | IC50 | = | 40.0 | nM | 7.4 | Antimicrobial activity against Yersinia pestis KIM6-2082.1+ in PMHD medium after... | 21940166 |
| HL-60 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human HL60 cells after 48 hrs | 20605448 |
| Mycobacterium tuberculosis | IC50 | = | 20000.0 | nM | 4.7 | Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium ... | 21940166 |
| Histone deacetylase 8 | IC50 | = | 33670.0 | nM | 4.47 | Inhibition of human HDAC8 | 20605448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21940166 | 10.1016/j.bmcl.2011.08.052 | Yersinia pestis | 7 |
| 21940166 | 10.1016/j.bmcl.2011.08.052 | Mycobacterium tuberculosis | 7 |
| 20605448 | 10.1016/j.bmcl.2010.05.020 | NCI-H460 | 3 |
| 20605448 | 10.1016/j.bmcl.2010.05.020 | HCT-116 | 3 |
| 20605448 | 10.1016/j.bmcl.2010.05.020 | U-251 | 3 |
| 20605448 | 10.1016/j.bmcl.2010.05.020 | Histone deacetylase 8 | 1 |
| 20605448 | 10.1016/j.bmcl.2010.05.020 | HL-60 | 1 |
| 21940166 | 10.1016/j.bmcl.2011.08.052 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine