Compound Detail
CHEMBL4085714
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Basic Information
| ChEMBL ID | CHEMBL4085714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQUZKNHLPPMNLG-NXOFHUPFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.3
MW (Da)
4.50
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.09 | 5.885 | 820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human KB-V1/Vbl cells after 72 hrs by MTT assay | 28774574 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MCF7/Topo cells after 72 hrs by MTT assay | 28774574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28774574 | 10.1016/j.bmc.2017.07.039 | HT-29 | 15 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | Unchecked | 13 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | 518A2 | 4 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | HCT-116 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | DLD-1 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | PANC-1 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | Gallus gallus | 1 |
Data from ChEMBL 36 via Core Engine