Compound Detail
CHEMBL1819601
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O=C1c2c(c3sccc3c3ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2c(c3sccc3c3ccoc23)C1=O
Basic Information
| ChEMBL ID | CHEMBL1819601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYSKLMBBXZIUKF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
5.07
ALogP
10
HBA
2
HBD
125.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human NCI-H460 cells after 3 days by cell counting analysis | 21880496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21880496 | 10.1016/j.bmc.2011.08.016 | NCI-H460 | 2 |
| 21880496 | 10.1016/j.bmc.2011.08.016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine