Compound Detail
CHEMBL451910
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CN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)CCCN1C(=O)c3cccc4c(NCCCN(C)C)ccc(c34)C1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL451910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXRUENMPYGQZEZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
705.9
MW (Da)
5.32
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HT-29 cells after 144 hrs | 18774722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18774722 | 10.1016/j.bmc.2008.08.027 | DNA | 1 |
| 18774722 | 10.1016/j.bmc.2008.08.027 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine