Compound Detail
CHEMBL114733
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C#CCN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL114733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOYMKUPOYSMDNI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
0.88
ALogP
9
HBA
5
HBD
197.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.19 | 8.54 | 0.6 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.64 | nM | 9.19 | The compound was tested for its growth inhibitory activity against L1210 cells | 1732551 |
| NON-PROTEIN TARGET | IC50 | = | 6.3 | nM | 8.2 | Concentration required to inhibit the growth of chang liver cells. | 9022805 |
| L1210 | IC50 | = | 13.0 | nM | 7.89 | Concentration required to inhibit the growth of L1210 cells. | 9022805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022805 | 10.1021/jm950553y | Mus musculus | 24 |
| 1732551 | 10.1021/jm00080a019 | L1210 | 3 |
| 9022805 | 10.1021/jm950553y | L1210 | 1 |
| 9022805 | 10.1021/jm950553y | NON-PROTEIN TARGET | 1 |
| 1732551 | 10.1021/jm00080a019 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine