Compound Detail
CHEMBL2382325
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Basic Information
| ChEMBL ID | CHEMBL2382325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYKGQJLFIDTHOT-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.2
MW (Da)
2.35
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.06 | 5.8533 | 870.0 | 3 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 870.0 | nM | 6.06 | Inhibition of Pneumocystis jirovecii recombinant DHFR | 23627352 |
| Unchecked | IC50 | = | 870.0 | nM | 6.06 | Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-... | 31176699 |
| Dihydrofolate reductase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human recombinant DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD... | 31176699 |
| Unchecked | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of Mycobacterium avium DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of rat liver DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of Pneumocystis carinii DHFR | 23627352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23627352 | 10.1021/jm400086g | Unchecked | 5 |
| 23627352 | 10.1021/jm400086g | Dihydrofolate reductase | 3 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Unchecked | 2 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine