Compound Detail
CHEMBL5977305
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CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL5977305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCNOSUCOKQTNS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
893.4
MW (Da)
0.54
ALogP
15
HBA
8
HBD
294.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
33
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 5.01 | nM | 8.3 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
Data from ChEMBL 36 via Core Engine