Compound Detail
CHEMBL350097
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Basic Information
| ChEMBL ID | CHEMBL350097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHDZQFSNQPIPGI-HNNXBMFYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
1.15
ALogP
8
HBA
5
HBD
188.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 7.79 | 7.79 | 16.2 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 16.2 | nM | 7.79 | Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lym... | 8035423 |
| L1210 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against the growth of murine L1210 leukemia cells; value ran... | 2918520 |
| CCRF-CEM | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against the growth of CEM human leukoblast cells; value rang... | 2918520 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against the growth of SSC15 human squamous carcinoma cells; ... | 2918520 |
| Dihydrofolate reductase | IC50 | = | 49000.0 | nM | 4.31 | In vitro inhibitory concentration against beef liver dihydrofolate reductase | 4009615 |
| Thymidylate synthase | IC50 | = | 77000.0 | nM | 4.11 | In vitro inhibitory concentration against Lactobacillus casei thymidylate synthe... | 4009615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4009615 | 10.1021/jm00145a012 | Folylpolyglutamate synthase, mitochondrial | 3 |
| 8035423 | 10.1021/jm00040a008 | Trifunctional purine biosynthetic protein adenosine-3 | 2 |
| 2918520 | 10.1021/jm00123a037 | L1210 | 1 |
| 2918520 | 10.1021/jm00123a037 | CCRF-CEM | 1 |
| 2918520 | 10.1021/jm00123a037 | Unchecked | 1 |
| 4009615 | 10.1021/jm00145a012 | Dihydrofolate reductase | 1 |
| 4009615 | 10.1021/jm00145a012 | Thymidylate synthase | 1 |
| 4009615 | 10.1021/jm00145a012 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine