Compound Detail
CHEMBL33205
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CC1(C)N=C(N)N=C(N)N1c1cccc(OC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL33205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSSJVHOWPFYJAW-OFWUGVANSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
3.47
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2575 | Ki | 6.13 | 6.13 | 741.3 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.29 | 5.29 | 5128.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 741.31 | nM | 6.13 | Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... | 6420569 |
| Dihydrofolate reductase | Ki | = | 5128.61 | nM | 5.29 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) | 6420569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6420569 | 10.1021/jm00368a006 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine