Compound Detail
CHEMBL3644517
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Basic Information
| ChEMBL ID | CHEMBL3644517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLSDCZWWZVSFDC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.09
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2366489 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 36.0 | nM | 7.44 | Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric ... | - |
| Dihydrofolate reductase | IC50 | = | 2770.0 | nM | 5.56 | Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric ... | - |
Data from ChEMBL 36 via Core Engine