Compound Detail
CHEMBL32691
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL32691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCAVWVAVLRJWMS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
-0.14
ALogP
11
HBA
6
HBD
222.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphobla... | 2016722 |
| L1210 | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against growth of L1210 murine leukemic cells | 2016722 |
| Unchecked | IC50 | = | 4300.0 | nM | 5.37 | Inhibitory activity against growth of WI-L2 murine leukemic cells | 2016722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2016722 | 10.1021/jm00108a032 | Dihydrofolate reductase | 1 |
| 2016722 | 10.1021/jm00108a032 | L1210 | 1 |
| 2016722 | 10.1021/jm00108a032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine