Compound Detail
CHEMBL1077942
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Basic Information
| ChEMBL ID | CHEMBL1077942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDHZZZRERDPSTA-OAHLLOKOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.47
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.2 | 40200.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.4 | 4.4 | 39700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.05 | 4.05 | 89200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 24100.0 | nM | 4.62 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 19689125 |
| A549 | IC50 | = | 39700.0 | nM | 4.4 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19689125 |
| NON-PROTEIN TARGET | IC50 | = | 40200.0 | nM | 4.4 | Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay | 19689125 |
| HeLa | IC50 | = | 89200.0 | nM | 4.05 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19689125 |
| NON-PROTEIN TARGET | IC50 | = | 98900.0 | nM | 4.0 | Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay | 19689125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19689125 | 10.1021/np9003323 | NON-PROTEIN TARGET | 2 |
| 19689125 | 10.1021/np9003323 | A549 | 1 |
| 19689125 | 10.1021/np9003323 | HT-1080 | 1 |
| 19689125 | 10.1021/np9003323 | PANC-1 | 1 |
| 19689125 | 10.1021/np9003323 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine