Compound Detail
CHEMBL1310325
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CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1310325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQKZJWRVKSOGPV-FXBPSFAMSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.39
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL1293239 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.51 | 5.445 | 3090.0 | 2 |
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 5.46 | 5.445 | 3502.0 | 2 |
| Plectin CHEMBL1293240 | IC50 | 4.95 | 4.95 | 11229.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 550.0 | nM | 6.26 | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 3090.0 | nM | 5.51 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluor... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 3502.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 3736.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 4120.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
| Plectin | IC50 | = | 11229.0 | nM | 4.95 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the bindi... | - |
Data from ChEMBL 36 via Core Engine