Compound Detail
CHEMBL5171609
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Basic Information
| ChEMBL ID | CHEMBL5171609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKRKEQBTIYLTPA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
1.00
ALogP
11
HBA
3
HBD
173.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pteridine reductase, putative CHEMBL5228 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Dihydrofolate reductase-thymidylate synthase CHEMBL5229 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pteridine reductase, putative | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... | 35675511 |
| Pteridine reductase 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... | 35675511 |
| Dihydrofolate reductase-thymidylate synthase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... | 35675511 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 760.0 | nM | 6.12 | Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... | 35675511 |
| Dihydrofolate reductase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce... | 35675511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35675511 | 10.1021/acs.jmedchem.2c00232 | ADMET | 4 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Pteridine reductase, putative | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Pteridine reductase 1 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Dihydrofolate reductase-thymidylate synthase | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Dihydrofolate reductase | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Cytochrome P450 1A2 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Cytochrome P450 2C9 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Cytochrome P450 2C19 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Cytochrome P450 2D6 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | Cytochrome P450 3A4 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | 786-0 | 1 |
| 35675511 | 10.1021/acs.jmedchem.2c00232 | A549 | 1 |
Data from ChEMBL 36 via Core Engine