Compound Detail
CHEMBL4452112
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CN(C)CCCOc1ccc(CCn2cc(-c3ccc(-c4cn(CCc5ccc(OCCCN(C)C)c(Br)c5)nn4)cc3)nn2)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4452112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDGPZYBIYQADRA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
780.6
MW (Da)
6.88
ALogP
10
HBA
0
HBD
86.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pseudoalteromonas ulvae CHEMBL4296595 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| Paracoccus sp. CHEMBL4513215 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Pseudoalteromonas lipolytica CHEMBL4296594 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pseudoalteromonas ulvae | EC50 | = | 400.0 | nM | 6.4 | Anti-biofilm activity against Pseudoalteromonas ulvae TC14 assessed as inhibitio... | 30600205 |
| Paracoccus sp. | EC50 | = | 3500.0 | nM | 5.46 | Anti-biofilm activity against Paracoccus sp. 4M6 assessed as inhibition of bacte... | 30600205 |
| Pseudoalteromonas lipolytica | EC50 | = | 15000.0 | nM | 4.82 | Anti-biofilm activity against Pseudoalteromonas lipolytica TC8 assessed as inhib... | 30600205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30600205 | 10.1016/j.bmcl.2018.12.047 | Pseudoalteromonas ulvae | 5 |
| 30600205 | 10.1016/j.bmcl.2018.12.047 | Pseudoalteromonas lipolytica | 5 |
| 30600205 | 10.1016/j.bmcl.2018.12.047 | Paracoccus sp. | 5 |
Data from ChEMBL 36 via Core Engine