Compound Detail
CHEMBL2051990
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CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2051990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSIRXIHZBIXHKT-NHYWBVRUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.37
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Ki 2 meas. best 10.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | Ki | 10.91 | 10.91 | 0.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| L1210 CHEMBL386 | Ki | 5.79 | 5.79 | 1620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.0124 | nM | 10.91 | Compound was evaluated for binding affinity against Dihydrofolate reductase of L... | 3712374 |
| Dihydrofolate reductase | IC50 | = | 22.0 | nM | 7.66 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
| Dihydrofolate reductase | IC50 | = | 38.0 | nM | 7.42 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
| L1210 | Ki | = | 1620.0 | nM | 5.79 | Compound was evaluated for transport properties against L1210 cells for influx | 3712374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3712374 | 10.1021/jm00156a026 | Mus musculus | 16 |
| 3712374 | 10.1021/jm00156a026 | Dihydrofolate reductase | 3 |
| 3712374 | 10.1021/jm00156a026 | L1210 | 3 |
| 3712374 | 10.1021/jm00156a026 | Enterococcus faecium | 1 |
| 3712374 | 10.1021/jm00156a026 | Lacticaseibacillus casei | 1 |
Data from ChEMBL 36 via Core Engine