Compound Detail
CHEMBL4289844
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Cl.Cl.N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4289844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZZGQEDJUPSMEV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302823 |
| Active Moiety | CHEMBL4302823 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
1.61
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pneumocystis carinii CHEMBL613064 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pneumocystis carinii | IC50 | = | 62.0 | nM | 7.21 | Antipneumocystis activity against Pneumocystis carinii after 24 to 72 hrs by ATP... | 30108719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108719 | 10.1039/C7MD00445A | Pneumocystis carinii | 2 |
| 30108719 | 10.1039/C7MD00445A | A549 | 1 |
| 30108719 | 10.1039/C7MD00445A | Unchecked | 1 |
| 30108719 | 10.1039/C7MD00445A | Luciferin 4-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine