Compound Detail
CHEMBL279508
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Basic Information
| ChEMBL ID | CHEMBL279508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHGIDLAAAKFSTP-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
1.03
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 7.15 | 10.0 | 2 |
| L1210 CHEMBL386 | IC50 | 7.24 | 7.24 | 57.2 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity for Lactobacillus casei Glycinamide ribotide formyltransfera... | 2299633 |
| L1210 | IC50 | = | 57.2 | nM | 7.24 | Inhibitory activity for the growth inhibition of L1210 cell line. | 2299633 |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 65.0 | nM | 7.19 | In vitro inhibition of mouse GAR transformylase | 1578484 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity for L1210 Glycinamide ribotide formyltransferase | 2299633 |
| Thymidylate synthase | IC50 | = | 12000.0 | nM | 4.92 | Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cell... | 3599032 |
| Dihydrofolate reductase | IC50 | = | 30000.0 | nM | 4.52 | Evaluated for the inhibition of dihydrofolate reductase in Lactobacillus casei | 3599032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3599032 | 10.1021/jm00390a025 | Thymidylate synthase | 3 |
| 2299633 | 10.1021/jm00164a033 | Unchecked | 3 |
| 3599032 | 10.1021/jm00390a025 | Enterococcus faecium | 2 |
| 3599032 | 10.1021/jm00390a025 | Lacticaseibacillus casei | 2 |
| 3599032 | 10.1021/jm00390a025 | Dihydrofolate reductase | 1 |
| 2299633 | 10.1021/jm00164a033 | L1210 | 1 |
| 2299633 | 10.1021/jm00164a033 | Dihydrofolate reductase | 1 |
| 1578484 | 10.1021/jm00087a012 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine