Compound Detail
CHEMBL33801
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O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CO)cc1C2=O
Basic Information
| ChEMBL ID | CHEMBL33801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUISKGYSTRTFJV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.81
ALogP
8
HBA
4
HBD
139.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.55 | 5.495 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 500.0 | nM | 6.3 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
| NON-PROTEIN TARGET | IC50 | = | 2800.0 | nM | 5.55 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
| NON-PROTEIN TARGET | IC50 | = | 3600.0 | nM | 5.44 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1573635 | 10.1021/jm00086a010 | Nucleic Acid | 3 |
| 1573635 | 10.1021/jm00086a010 | NON-PROTEIN TARGET | 2 |
| 1573635 | 10.1021/jm00086a010 | L1210 | 1 |
| 1573635 | 10.1021/jm00086a010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine