Compound Detail
CHEMBL45735
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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccccc4)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL45735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOSBKXWUQHSWSX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
1.80
ALogP
10
HBA
6
HBD
211.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.46 | 7.3 | 3.5 | 3 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.75 | 5.54 | 1800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 3.5 | nM | 8.46 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| L1210 | IC50 | = | 3.6 | nM | 8.44 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 60.0 | nM | 7.22 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| Homo sapiens | IC50 | = | 1800.0 | nM | 5.75 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 3462394 |
| Homo sapiens | IC50 | = | 4700.0 | nM | 5.33 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 3462394 |
| L1210 | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3462394 | 10.1021/jm00159a023 | Mus musculus | 13 |
| 3462394 | 10.1021/jm00159a023 | L1210 | 3 |
| 3462394 | 10.1021/jm00159a023 | Dihydrofolate reductase | 2 |
| 3462394 | 10.1021/jm00159a023 | Homo sapiens | 2 |
Data from ChEMBL 36 via Core Engine