Compound Detail
CHEMBL140448
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Basic Information
| ChEMBL ID | CHEMBL140448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHUBQNFYSLRYQG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.4
MW (Da)
1.13
ALogP
8
HBA
5
HBD
196.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 4000.0 | nM | 5.4 | Compound was evaluated for the inhibition of GAR transformylase isolated from mu... | 3761327 |
| Thymidylate synthase | IC50 | = | 9800.0 | nM | 5.01 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 110930 | 10.1021/jm00191a005 | Thymidylate synthase | 2 |
| 3761327 | 10.1021/jm00160a056 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 3339615 | 10.1021/jm00397a031 | Thymidylate synthase | 1 |
| 3339615 | 10.1021/jm00397a031 | Dihydrofolate reductase | 1 |
| 7392027 | 10.1021/jm00180a004 | Dihydrofolate reductase | 1 |
| 7120278 | 10.1021/jm00350a003 | Dihydrofolate reductase | 1 |
| 319234 | 10.1021/jm00211a020 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine