Compound Detail
CHEMBL32439
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Basic Information
| ChEMBL ID | CHEMBL32439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRHSSVBYQYDYBX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.33
ALogP
8
HBA
6
HBD
182.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphobla... | 2016722 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against growth of WI-L2 murine leukemic cells | 2016722 |
| L1210 | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against growth of L1210 murine leukemic cells | 2016722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2016722 | 10.1021/jm00108a032 | Dihydrofolate reductase | 1 |
| 2016722 | 10.1021/jm00108a032 | L1210 | 1 |
| 2016722 | 10.1021/jm00108a032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine