Compound Detail
CHEMBL137958
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O=C1c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL137958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDTQGYHXXYYWNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
696.7
MW (Da)
5.19
ALogP
10
HBA
2
HBD
185.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 95.0 | nM | 7.02 | In vitro cytotoxicity against HT-29 (human colon adenocarcinoma) cell line. | 9046334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9046334 | 10.1021/jm960295k | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine