Compound Detail
CHEMBL458829
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Basic Information
| ChEMBL ID | CHEMBL458829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQBNSJKYKJECKP-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
6.03
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Dihydrofolate reductase CHEMBL2329 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.38 | 5.38 | 4200.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Cryptosporidium hominis dihydrofolate reductase expressed in Esche... | 18834108 |
| Dihydrofolate reductase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... | 19560363 |
| Dihydrofolate reductase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human dihydrofolate reductase by spectrophotometry | 18834108 |
| Dihydrofolate reductase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... | 19560363 |
| ADMET | IC50 | = | 37000.0 | nM | 4.43 | Cytotoxicity against human MCF10A cells after 4 hrs by alamar blue assay | 19560363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834108 | 10.1021/jm8009124 | Unchecked | 2 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Dihydrofolate reductase | 2 |
| 18834108 | 10.1021/jm8009124 | Dihydrofolate reductase | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Unchecked | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | Candida albicans | 1 |
| 19560363 | 10.1016/j.bmc.2009.06.021 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine