Compound Detail
CHEMBL394988
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Basic Information
| ChEMBL ID | CHEMBL394988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYESQLWAROQYJU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
264.7
MW (Da)
2.51
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.73 | 4.73 | 18700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 21.1 | nM | 7.68 | Antitubercular activity against Mycobacterium tuberculosis H37Rv by BACTEC metho... | - |
| DU-145 | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human DU145 cells assessed as cell survival after 24 hrs by... | 25059501 |
| MCF7 | IC50 | = | 18700.0 | nM | 4.73 | Cytotoxicity against human MCF7 cells assessed as cell survival after 24 hrs by ... | 25059501 |
| HeLa | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by ... | 25059501 |
| NON-PROTEIN TARGET | IC50 | = | 28600.0 | nM | 4.54 | Cytotoxicity against human SNO cells assessed as cell survival after 24 hrs by X... | 25059501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17888665 | 10.1016/j.bmc.2007.08.064 | Mycobacterium tuberculosis | 2 |
| - | 10.1007/s00044-011-9731-0 | Mycobacterium tuberculosis | 2 |
| 17888665 | 10.1016/j.bmc.2007.08.064 | Vero | 1 |
| 17888665 | 10.1016/j.bmc.2007.08.064 | Unchecked | 1 |
| 25059501 | 10.1016/j.bmc.2014.06.013 | DU-145 | 1 |
| 25059501 | 10.1016/j.bmc.2014.06.013 | NON-PROTEIN TARGET | 1 |
| 25059501 | 10.1016/j.bmc.2014.06.013 | HeLa | 1 |
| 25059501 | 10.1016/j.bmc.2014.06.013 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine