Compound Detail
CHEMBL4064865
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O=C1CCc2cc3cc(c2N1Cc1ccccc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Basic Information
| ChEMBL ID | CHEMBL4064865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFKBQOSFOXILAT-SYUVZMNCSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
587.1
MW (Da)
4.51
ALogP
9
HBA
2
HBD
104.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
EC50 1 meas. best 6.24
Ki 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 7.96 | 7.204 | 11.0 | 5 |
| Unchecked CHEMBL612545 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 11.0 | nM | 7.96 | Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human BCL6 BTP domain measured by TR-FRET assay | 33844535 |
| B-cell lymphoma 6 protein | IC50 | = | 200.0 | nM | 6.7 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 199.53 | nM | 6.7 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human BCL6 BTP domain measured by cell reporter assay | 33844535 |
| Unchecked | Ki | = | 250.0 | nM | 6.6 | Binding affinity to GABA receptor (unknown origin) by radioligand displacement a... | 28485934 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 570.0 | nM | 6.24 | Agonist activity at 5-HT1B receptor (unknown origin) | 28485934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28485934 | 10.1021/acs.jmedchem.7b00359 | B-cell lymphoma 6 protein | 3 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | Unchecked | 2 |
| 33844535 | 10.1021/acs.jmedchem.0c01686 | B-cell lymphoma 6 protein | 2 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | Zinc finger and BTB domain-containing protein 16 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | OCI-Ly1 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | TMD8 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | OCI-Ly3 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | OCI-Ly10 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | SU-DHL-2 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | SUD4 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | U2932 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | KARPAS-422 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | OCI-LY19 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | AMO1 | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | 5-hydroxytryptamine receptor 1B | 1 |
| 33844535 | 10.1021/acs.jmedchem.0c01686 | Casein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine