Compound Detail
CHEMBL459029
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O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCNC1CC1NCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL459029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBIHVHLVWYPAQC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
636.6
MW (Da)
3.80
ALogP
10
HBA
2
HBD
185.1
PSA (Ų)
0.10
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 19058969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19058969 | 10.1016/j.bmc.2008.11.024 | HT-29 | 5 |
| 19058969 | 10.1016/j.bmc.2008.11.024 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine