Compound Detail
CHEMBL287481
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Basic Information
| ChEMBL ID | CHEMBL287481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASTWVYEZMRCAW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.5
MW (Da)
3.59
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Dihydrofolate reductase CHEMBL2364669 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 890.0 | nM | 6.05 | Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacteri... | 11754594 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma ... | 11754594 |
| Dihydrofolate reductase | IC50 | = | 5600.0 | nM | 5.25 | In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. | 11754594 |
| Dihydrofolate reductase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver | 11754594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998335 | 10.1021/jm030438k | Mycobacterium avium | 8 |
| 11754594 | 10.1021/jm010407u | Dihydrofolate reductase | 6 |
| 11754594 | 10.1021/jm010407u | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine