Compound Detail
CHEMBL3213030
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Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3213030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTNLSBHXSLPHLV-OPJPDEGNSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
6.21
ALogP
6
HBA
1
HBD
83.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 4.71 | 4.5575 | 19600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 19600.0 | nM | 4.71 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Unchecked | EC50 | = | 23100.0 | nM | 4.64 | PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... | - |
| Unchecked | EC50 | = | 34400.0 | nM | 4.46 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Unchecked | EC50 | = | 38000.0 | nM | 4.42 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
Data from ChEMBL 36 via Core Engine