Compound Detail
CHEMBL4290144
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Basic Information
| ChEMBL ID | CHEMBL4290144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMQMRXRYXCUHLZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
4.02
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.16 | 5.16 | 6850.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 4.96 | 4.96 | 11000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.65 | hr | Homo sapiens |
| T1/2 | 0.2283 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduct... | 30292896 |
| Leishmania donovani | IC50 | = | 6850.0 | nM | 5.16 | Antileishmanial activity against Leishmania donovani MHOM/IN/1983/AG83 axenic am... | 38461679 |
| Toll-like receptor 7 | IC50 | = | 11000.0 | nM | 4.96 | Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduct... | 30292896 |
| Toll-like receptor 7 | IC50 | = | 11000.0 | nM | 4.96 | Antagonist activity at TLR7 (unknown origin) | 33189437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38461679 | 10.1016/j.ejmech.2024.116256 | ADMET | 7 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | No relevant target | 2 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 9 | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 7 | 1 |
| 33189437 | 10.1016/j.ejmech.2020.112978 | Toll-like receptor 7 | 1 |
| 38461679 | 10.1016/j.ejmech.2024.116256 | Leishmania donovani | 1 |
| 38461679 | 10.1016/j.ejmech.2024.116256 | THP-1 | 1 |
| 38461679 | 10.1016/j.ejmech.2024.116256 | HepG2 | 1 |
| 38461679 | 10.1016/j.ejmech.2024.116256 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine