Compound Detail
CHEMBL476548
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CCCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL476548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIASMWINOBPTSS-ZDUSSCGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
2.27
ALogP
8
HBA
6
HBD
197.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.737 | nM | 9.13 | Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD... | 18605720 |
| Dihydrofolate reductase | IC50 | = | 3.11 | nM | 8.51 | Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA... | 18605720 |
| Dihydrofolate reductase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto... | 18605720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18605720 | 10.1021/jm800244v | Unchecked | 3 |
| 18605720 | 10.1021/jm800244v | Dihydrofolate reductase | 2 |
| 18605720 | 10.1021/jm800244v | PC-3 | 1 |
| 18605720 | 10.1021/jm800244v | 786-0 | 1 |
| 18605720 | 10.1021/jm800244v | CAKI-1 | 1 |
| 18605720 | 10.1021/jm800244v | ACHN | 1 |
| 18605720 | 10.1021/jm800244v | LOX IMVI | 1 |
| 18605720 | 10.1021/jm800244v | SF-268 | 1 |
| 18605720 | 10.1021/jm800244v | HCT-15 | 1 |
| 18605720 | 10.1021/jm800244v | SW-620 | 1 |
| 18605720 | 10.1021/jm800244v | HT-29 | 1 |
| 18605720 | 10.1021/jm800244v | NON-PROTEIN TARGET | 1 |
| 18605720 | 10.1021/jm800244v | K562 | 1 |
| 18605720 | 10.1021/jm800244v | MOLT-4 | 1 |
| 18605720 | 10.1021/jm800244v | NCI-H460 | 1 |
| 18605720 | 10.1021/jm800244v | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine