Compound Detail
CHEMBL339865
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CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(-c3ccc(N(C)C)cc3)c2)cc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL339865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHVCQMPPZQKXGB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1184222 |
| Active Moiety | CHEMBL1184222 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.23
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Colon 26 CHEMBL614466 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Colon 26 | EC50 | = | 200.0 | nM | 6.7 | Effective concentration evaluated in light induced toxicity toward COLO-26, muri... | 12408723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508442 | 10.1021/jm990134r | ADMET | 2 |
| 12408723 | 10.1021/jm020260m | Colon 26 | 2 |
| 10508442 | 10.1021/jm990134r | No relevant target | 1 |
| 10508442 | 10.1021/jm990134r | Unchecked | 1 |
| 12408723 | 10.1021/jm020260m | No relevant target | 1 |
| 12408723 | 10.1021/jm020260m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine