Compound Detail
CHEMBL434004
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Basic Information
| ChEMBL ID | CHEMBL434004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSXSIFOTDDJGP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
1.80
ALogP
10
HBA
6
HBD
219.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 20.0 | nM | 7.7 | Tested for cell-growth inhibition against mouse leukemic L1210 cells | 2898531 |
| Dihydrofolate reductase | IC50 | = | 540.0 | nM | 6.27 | Tested for inhibition against purified Dihydrofolate reductase from L1210 murine... | 2898531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2898531 | 10.1021/jm00402a014 | L1210 | 17 |
| 2898531 | 10.1021/jm00402a014 | CCRF-CEM | 2 |
| 2898531 | 10.1021/jm00402a014 | ADMET | 2 |
| 2898531 | 10.1021/jm00402a014 | Dihydrofolate reductase | 1 |
| 2898531 | 10.1021/jm00402a014 | L1210 ( R81) | 1 |
Data from ChEMBL 36 via Core Engine