Compound Detail
CHEMBL4094858
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CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL4094858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACOJCCLIDPZYJC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117515 |
| Active Moiety | CHEMBL4117515 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
4.20
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 6.78 | 6.78 | 166.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 21.0 | nM | 7.68 | Antileishmanial activity against Leishmania donovani LV82 intracellular amastigo... | 31732409 |
| quadruplex DNA | Kd | = | 166.6 | nM | 6.78 | Binding affinity to TTRG3 G-quadruplex (unknown origin) assessed as dissociation... | 38008337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38008337 | 10.1016/j.bmcl.2023.129568 | quadruplex DNA | 10 |
| 31732409 | 10.1016/j.bmcl.2019.126725 | Leishmania donovani | 2 |
| 38008337 | 10.1016/j.bmcl.2023.129568 | HepG2 | 2 |
| 28129992 | 10.1016/j.bmc.2016.11.003 | Unchecked | 1 |
| 31732409 | 10.1016/j.bmcl.2019.126725 | Unchecked | 1 |
| 37606617 | 10.1021/acs.jmedchem.3c00516 | DNA | 1 |
| 37606617 | 10.1021/acs.jmedchem.3c00516 | Pseudomonas aeruginosa | 1 |
| 37606617 | 10.1021/acs.jmedchem.3c00516 | Caenorhabditis elegans | 1 |
Data from ChEMBL 36 via Core Engine