Compound Detail
CHEMBL46140
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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NCc4ccccc4)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL46140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCPCBRYTQPUXKA-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
1.48
ALogP
10
HBA
6
HBD
211.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.3 | 7.0733 | 5.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 7.19 | 6.205 | 65.0 | 2 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 5.0 | nM | 8.3 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| L1210 | IC50 | = | 7.1 | nM | 8.15 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Homo sapiens | IC50 | = | 65.0 | nM | 7.19 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 87.0 | nM | 7.06 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| Homo sapiens | IC50 | = | 6000.0 | nM | 5.22 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 3462394 |
| L1210 | IC50 | = | 17000.0 | nM | 4.77 | 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 | 9 |
| 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