Compound Detail
CHEMBL3608816
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Basic Information
| ChEMBL ID | CHEMBL3608816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFDRABDCZPPRKA-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.94
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.0567 | 6700.0 | 3 |
| A498 CHEMBL614516 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HL60 cells incubated for 48 hrs by MTT assay | 26235951 |
| NON-PROTEIN TARGET | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human Hep3B cells incubated for 48 hrs by MTT assay | 26235951 |
| A498 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human A498 cells incubated for 48 hrs by MTT assay | 26235951 |
| NON-PROTEIN TARGET | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human H460 cells incubated for 48 hrs by MTT assay | 26235951 |
| NON-PROTEIN TARGET | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human 2774 cells incubated for 48 hrs by MTT assay | 26235951 |
| SK-OV-3 | IC50 | = | 21400.0 | nM | 4.67 | Cytotoxicity against human SKOV3 cells incubated for 48 hrs by MTT assay | 26235951 |
| COLO 205 | IC50 | = | 32500.0 | nM | 4.49 | 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 | HL-60 | 34 |
| 26235951 | 10.1016/j.bmcl.2015.07.058 | NON-PROTEIN TARGET | 3 |
| 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