Compound Detail
CHEMBL5086397
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COC1=C(OC)C(=O)C(C(C)(C)CC(=O)NCCCNCCCCNCCCN)=C(C)C1=O.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL5086397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNERPLLMHDYJTB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5096064 |
| Active Moiety | CHEMBL5096064 |
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
1.19
ALogP
8
HBA
4
HBD
131.8
PSA (Ų)
0.19
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.66
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.6 | 5.54 | 2500.0 | 2 |
| Fibroblast CHEMBL5314315 | IC50 | 4.66 | 4.62 | 22100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 72.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to polyamine transport receptor in SRS patient derived SMS muta... | 34695351 |
| Unchecked | Ki | = | 3280.0 | nM | 5.48 | Binding affinity to polyamine transport receptor in SRS patient derived SMS muta... | 34695351 |
| Fibroblast | IC50 | = | 22100.0 | nM | 4.66 | Cytotoxicity against SMS mutant human CMS-26559 cells in absence of aminoguanidi... | 34695351 |
| Fibroblast | IC50 | = | 26300.0 | nM | 4.58 | Cytotoxicity against SMS mutant human CMS-23916 cells in absence of aminoguanidi... | 34695351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34695351 | 10.1021/acs.jmedchem.1c00419 | Unchecked | 21 |
| 34695351 | 10.1021/acs.jmedchem.1c00419 | ADMET | 9 |
| 34695351 | 10.1021/acs.jmedchem.1c00419 | Drosophila | 9 |
| 34695351 | 10.1021/acs.jmedchem.1c00419 | Fibroblast | 6 |
Data from ChEMBL 36 via Core Engine