Compound Detail
CHEMBL2051989
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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 | CHEMBL2051989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPVKTBUBZOBDHE-QTWGFKIWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.48
ALogP
9
HBA
7
HBD
205.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2575 | IC50 | 7.7 | 7.41 | 20.0 | 2 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 7.46 | 7.19 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 20.0 | nM | 7.7 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
| Dihydrofolate reductase | IC50 | = | 35.0 | nM | 7.46 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
| Dihydrofolate reductase | IC50 | = | 76.0 | nM | 7.12 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
| Dihydrofolate reductase | IC50 | = | 120.0 | nM | 6.92 | Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... | 3712374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3712374 | 10.1021/jm00156a026 | Dihydrofolate reductase | 4 |
| 3712374 | 10.1021/jm00156a026 | Enterococcus faecium | 2 |
| 3712374 | 10.1021/jm00156a026 | Lacticaseibacillus casei | 2 |
Data from ChEMBL 36 via Core Engine