Compound Detail
CHEMBL3608817
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Basic Information
| ChEMBL ID | CHEMBL3608817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKTGNQGXCOWVKF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
4.08
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A498 CHEMBL614516 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A498 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human A498 cells incubated for 48 hrs by MTT assay | 26235951 |
| NON-PROTEIN TARGET | IC50 | = | 23500.0 | nM | 4.63 | Cytotoxicity against human 2774 cells incubated for 48 hrs by MTT assay | 26235951 |
| SK-OV-3 | IC50 | = | 27700.0 | nM | 4.56 | Cytotoxicity against human SKOV3 cells incubated for 48 hrs by MTT assay | 26235951 |
| COLO 205 | IC50 | = | 33500.0 | nM | 4.47 | Cytotoxicity against human COLO205 cells incubated for 48 hrs by MTT assay | 26235951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26235951 | 10.1016/j.bmcl.2015.07.058 | NON-PROTEIN TARGET | 3 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | HL-60 | 1 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | A498 | 1 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | COLO 205 | 1 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | SK-OV-3 | 1 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | Detroit 551 | 1 |
Data from ChEMBL 36 via Core Engine