Compound Detail
CHEMBL169376
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Basic Information
| ChEMBL ID | CHEMBL169376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRAKYKMPCLOQIC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
2.00
ALogP
7
HBA
5
HBD
161.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human WIL2/dihydrofolate reductase activity | 2704031 |
| L1210 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of the growth of methotrexate sensitive L1210 leukemia/S cells in cul... | 2704031 |
| Thymidylate synthase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme | 2704031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2704031 | 10.1021/jm00124a019 | L1210 | 2 |
| 2704031 | 10.1021/jm00124a019 | Dihydrofolate reductase | 1 |
| 2704031 | 10.1021/jm00124a019 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine