Compound Detail
CHEMBL4093431
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N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
Basic Information
| ChEMBL ID | CHEMBL4093431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHSPHEVQWJITSP-KROLTMCQSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.77
ALogP
9
HBA
2
HBD
116.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.66
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 7.66 | 7.66 | 22.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.001667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 15.0 | nM | 7.82 | Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... | 28485934 |
| B-cell lymphoma 6 protein | Kd | = | 22.0 | nM | 7.66 | Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N m... | 28485934 |
| B-cell lymphoma 6 protein | Kd | = | 22.0 | nM | 7.66 | Binding affinity to Bcl6 (unknown origin) by SPR assay | 31361481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28485934 | 10.1021/acs.jmedchem.7b00359 | B-cell lymphoma 6 protein | 4 |
| 31361481 | 10.1021/acs.jmedchem.9b00716 | B-cell lymphoma 6 protein | 4 |
| 31361481 | 10.1021/acs.jmedchem.9b00716 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine