Compound Detail
CHEMBL191994
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Basic Information
| ChEMBL ID | CHEMBL191994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOOXSAMQLOCIMP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
5.45
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.96 | 4.96 | 11050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 2230.0 | nM | 5.65 | Inhibitory concentration against CEM cell growth after incubation in liquid medi... | 15916431 |
| HeLa | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HeLa cells assessed as inhibition of colony formation... | 11975488 |
| NON-PROTEIN TARGET | IC50 | = | 11050.0 | nM | 4.96 | Inhibitory concentration against CEM/C2 cell growth after incubation in liquid m... | 15916431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916431 | 10.1021/jm049060w | CCRF-CEM | 2 |
| 15916431 | 10.1021/jm049060w | NON-PROTEIN TARGET | 1 |
| 11975488 | 10.1021/np0104525 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine