Compound Detail
CHEMBL4216559
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Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL4216559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSDFKDQMESPDGT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL228002 |
| Active Moiety | CHEMBL228002 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
6.58
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Putative silent information regulator 2 CHEMBL2311240 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.22 | 5.22 | 6030.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.01 | 4.01 | 97400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Putative silent information regulator 2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 exp... | 28241112 |
| Leishmania infantum | IC50 | = | 6030.0 | nM | 5.22 | Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... | 28241112 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 97400.0 | nM | 4.01 | Inhibition of human SIRT1 in presence of NAD+ by fluorimetric method | 28241112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Putative silent information regulator 2 | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Unchecked | 1 |
| 28241112 | 10.1021/acs.jmedchem.6b01595 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine