Compound Detail
CHEMBL44697
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CC(C)(C)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL44697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWZYQUSRFRFWTO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
1.07
ALogP
10
HBA
6
HBD
211.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.5 | 6.36 | 32.0 | 3 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.24 | 4.84 | 5800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 32.0 | nM | 7.5 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Dihydrofolate reductase | IC50 | = | 44.0 | nM | 7.36 | Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd... | 3462394 |
| L1210 | IC50 | = | 120.0 | nM | 6.92 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Homo sapiens | IC50 | = | 5800.0 | nM | 5.24 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 3462394 |
| L1210 | IC50 | = | 22000.0 | nM | 4.66 | Compound was tested for its inhibitory concentration to inhibit the growth of wi... | 3462394 |
| Homo sapiens | IC50 | = | 36000.0 | nM | 4.44 | Compound was tested for its inhibitory concentration against human leukemic lymp... | 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