Compound Detail
CHEMBL2051987
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C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2051987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQISJAZESFPIPJ-YGRLFVJLSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.98
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | Ki | 5.72 | 5.72 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | Ki | = | 1910.0 | nM | 5.72 | Compound was evaluated for transport properties against L1210 cells for influx | 3712374 |
| L1210 | Ki | = | 1900.0 | nM | 5.72 | Compound was evaluated for transport properties against L1210 cells for influx | 3712374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3712374 | 10.1021/jm00156a026 | L1210 | 6 |
| 3712374 | 10.1021/jm00156a026 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine