Compound Detail
CHEMBL10592
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Basic Information
| ChEMBL ID | CHEMBL10592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXGBKUVTNNFJHR-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
0.97
ALogP
10
HBA
5
HBD
207.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.9
Ki 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 6.4 | 6.4 | 400.0 | 2 |
| Ehrlich CHEMBL614641 | Ki | 4.89 | 4.89 | 12900.0 | 1 |
| L1210 CHEMBL386 | Ki | 4.64 | 4.64 | 22800.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 125.0 | nM | 6.9 | Inhibitory concentration of compound in growth of L-1210 cells | 6793726 |
| Dihydrofolate reductase | IC50 | = | 400.0 | nM | 6.4 | Concentration required to inhibit Lactobacillus casei derived Dihydrofolate redu... | 6793726 |
| Dihydrofolate reductase | IC50 | = | 400.0 | nM | 6.4 | Ability to inhibit Lactobacillus casei dihydrofolate reductase in vitro was dete... | 6772788 |
| Ehrlich | Ki | = | 12900.0 | nM | 4.89 | Rate of influx of compound into the Ehrlich cells | 6793726 |
| L1210 | Ki | = | 22800.0 | nM | 4.64 | Rate of influx into the L1210 cells | 6793726 |
| HeLa | IC50 | = | 25000.0 | nM | 4.6 | Ability of compound to inhibit [3H]MTX influx in Hela cells | 6793726 |
| Dihydrofolate reductase | IC50 | = | 25000.0 | nM | 4.6 | Ability to inhibit human HeLa cell dihydrofolate reductase in vitro was determin... | 6772788 |
| Thymidylate synthase | IC50 | = | 60000.0 | nM | 4.22 | Ability to inhibit Lactobacillus casei thymidylate synthase in vitro was determi... | 6772788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6793726 | 10.1021/jm00141a010 | Mus musculus | 4 |
| 6793726 | 10.1021/jm00141a010 | L1210 | 2 |
| 6772788 | 10.1021/jm00182a017 | Dihydrofolate reductase | 2 |
| 6793726 | 10.1021/jm00141a010 | HeLa | 1 |
| 6793726 | 10.1021/jm00141a010 | Lacticaseibacillus casei | 1 |
| 6793726 | 10.1021/jm00141a010 | Enterococcus faecium | 1 |
| 6793726 | 10.1021/jm00141a010 | Dihydrofolate reductase | 1 |
| 6793726 | 10.1021/jm00141a010 | Ehrlich | 1 |
| 6772788 | 10.1021/jm00182a017 | Lacticaseibacillus casei | 1 |
| 6772788 | 10.1021/jm00182a017 | Enterococcus faecium | 1 |
| 6772788 | 10.1021/jm00182a017 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine