Compound Detail
CHEMBL1446437
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CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=S)cc1
Basic Information
| ChEMBL ID | CHEMBL1446437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCFDKWXERFUAI-LYBHJNIJSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.45
ALogP
8
HBA
1
HBD
88.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.4833 | 1480.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1480.0 | nM | 5.83 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... | - |
| Unchecked | IC50 | = | 2110.0 | nM | 5.68 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... | - |
| Unchecked | IC50 | = | 11600.0 | nM | 4.94 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... | - |
Data from ChEMBL 36 via Core Engine