Compound Detail
CHEMBL4286629
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CCCNC(=N)c1ccc(CN2CCN(Cc3ccc(C(=N)NCCC)cc3)CC2)cc1.Cl.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4286629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAJCRRSEDYIKOO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301367 |
| Active Moiety | CHEMBL4301367 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
3.65
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pneumocystis carinii CHEMBL613064 | IC50 | 5.77 | 5.77 | 1685.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pneumocystis carinii | IC50 | = | 1685.0 | nM | 5.77 | 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