Compound Detail
CHEMBL144802
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CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL144802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRVDCIHSENOXRY-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
1.98
ALogP
7
HBA
2
HBD
124.0
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.8 | 6.3925 | 16.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 28851503 |
| HT-29 | IC50 | = | 180.0 | nM | 6.75 | Concentration required to kill hypoxic HT-29 human colon carcinoma cells in vitr... | 14711317 |
| HT-29 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 28851503 |
| HT-29 | IC50 | = | 15700.0 | nM | 4.8 | Concentration required to kill aerobic HT-29 human colon carcinoma cells in vitr... | 14711317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711317 | 10.1021/jm030399c | SCC-7 | 2 |
| 14711317 | 10.1021/jm030399c | NON-PROTEIN TARGET | 2 |
| 14711317 | 10.1021/jm030399c | HT-29 | 2 |
| 28851503 | 10.1016/j.ejmech.2017.08.009 | HT-29 | 2 |
| 28851503 | 10.1016/j.ejmech.2017.08.009 | SCC-7 | 2 |
Data from ChEMBL 36 via Core Engine