Compound Detail
CHEMBL4163317
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CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4163317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSDJEFBPBCSCLA-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
573.8
MW (Da)
3.26
ALogP
6
HBA
3
HBD
80.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.44
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 4.44 | 4.3867 | 36000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 27000.0 | nM | 4.57 | Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cle... | 29969259 |
| B-cell lymphoma 6 protein | Kd | = | 36000.0 | nM | 4.44 | Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cle... | 29969259 |
| B-cell lymphoma 6 protein | Kd | = | 44000.0 | nM | 4.36 | Binding affinity to isotopically labeled and N-terminal thioredoxin-His6 tag wit... | 29969259 |
| B-cell lymphoma 6 protein | Kd | = | 44000.0 | nM | 4.36 | Binding affinity to human BCL6 BTP domain assessed as dissociation constant by S... | 33844535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29969259 | 10.1021/acs.jmedchem.8b00040 | B-cell lymphoma 6 protein | 6 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | No relevant target | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | OCI-Ly1 | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | OCI-Ly7 | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | SUD4 | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | SU-DHL-6 | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | KARPAS-422 | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | Toledo | 1 |
| 29969259 | 10.1021/acs.jmedchem.8b00040 | Unchecked | 1 |
| 33844535 | 10.1021/acs.jmedchem.0c01686 | B-cell lymphoma 6 protein | 1 |
Data from ChEMBL 36 via Core Engine