Compound Detail
CHEMBL4126334
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O=C(CCl)Nc1ccc(-n2nc(NCCCCc3cn(-c4ccccc4)nn3)nc2-c2ccc(Cl)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4126334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBIIUYCQJAUSAU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
595.9
MW (Da)
6.43
ALogP
8
HBA
2
HBD
102.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toledo CHEMBL4296505 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toledo | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human Toledo cells after 48 hrs by CCK8 assay | 29751989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29751989 | 10.1016/j.bmc.2018.04.059 | Toledo | 1 |
Data from ChEMBL 36 via Core Engine