Compound Detail
CHEMBL4164399
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C[C@@H]1C[C@@]2(NC(=O)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL4164399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLHRTBILXJZHSA-DJHKYUSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
2.20
ALogP
10
HBA
3
HBD
140.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... | 28817274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28817274 | 10.1021/acs.jnatprod.7b00282 | Neurogenic locus notch homolog protein 1 | 2 |
Data from ChEMBL 36 via Core Engine