Compound Detail
CHEMBL596604
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Basic Information
| ChEMBL ID | CHEMBL596604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTOBLLFSZMNFMP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.19
ALogP
4
HBA
3
HBD
56.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human SKHep cells by MTT assay | 20171108 |
| A549 | IC50 | = | 530.0 | nM | 6.28 | Antiproliferative activity against human A549 cells by MTT assay | 20171108 |
| HeLa | IC50 | = | 680.0 | nM | 6.17 | Antiproliferative activity against human HeLa cells by MTT assay | 20171108 |
| PC-3 | IC50 | = | 1770.0 | nM | 5.75 | Antiproliferative activity against human PC3 cells by MTT assay | 20171108 |
| Detroit 551 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human Detroit 551 cells by MTT assay | 20171108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20171108 | 10.1016/j.bmc.2010.01.033 | HeLa | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | A549 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | NON-PROTEIN TARGET | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | PC-3 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | Detroit 551 | 1 |
Data from ChEMBL 36 via Core Engine