Compound Detail
CHEMBL4204117
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Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL4204117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMFICLPRPLIGQB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4302068 |
| Active Moiety | CHEMBL4302068 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.23
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Putative silent information regulator 2 CHEMBL2311240 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 28241112 |
| Putative silent information regulator 2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 exp... | 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 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine