Compound Detail
CHEMBL33697
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Basic Information
| ChEMBL ID | CHEMBL33697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQTIONOODXSMIB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
4.40
ALogP
7
HBA
2
HBD
114.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 7.65 | 7.65 | 22.4 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 7.55 | 7.55 | 28.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 1.023 | nM | 8.99 | Inhibition of dihydrofolate reductase from Pneumocystis carinii. | 7699713 |
| Dihydrofolate reductase | Ki | = | 22.39 | nM | 7.65 | Inhibition of human dihydrofolate reductase (DHFR) enzyme | 7699713 |
| Dihydrofolate reductase | Ki | = | 28.18 | nM | 7.55 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 2 |
| 7699713 | 10.1021/jm00006a016 | No relevant target | 1 |
| 7699713 | 10.1021/jm00006a016 | Unchecked | 1 |
| 7086836 | 10.1021/jm00347a007 | No relevant target | 1 |
| 1895302 | 10.1021/jm00113a022 | Dihydrofolate reductase | 1 |
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine