Compound Detail
CHEMBL5558887
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O=C(Cn1cc(COCc2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc2Cl)nn1)NCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL5558887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWJSVMQIXYKCIS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
863.2
MW (Da)
6.01
ALogP
11
HBA
3
HBD
164.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human HT-1080 cells incubated for 48 hrs by CCK-8 assay | 38593589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38593589 | 10.1016/j.ejmech.2024.116387 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine