Compound Detail
CHEMBL1364939
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CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12.O
Basic Information
| ChEMBL ID | CHEMBL1364939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYTMAFRDNSXDGM-WOYDFFIASA-N |
| Parent Compound | CHEMBL1616905 |
| Active Moiety | CHEMBL1616905 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
-1.24
ALogP
10
HBA
7
HBD
201.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.575 | 1780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1780.0 | nM | 5.75 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Unchecked | IC50 | = | 4020.0 | nM | 5.4 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
Data from ChEMBL 36 via Core Engine