Compound Detail
CHEMBL4090962
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O=C1CCc2cc3cc(c2N1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Basic Information
| ChEMBL ID | CHEMBL4090962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHUUAHYHOFNSRK-BCGROGQWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
2.92
ALogP
9
HBA
3
HBD
113.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 8.82 | 6.5367 | 1.5 | 3 |
| B-cell lymphoma 6 protein CHEMBL4105786 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 1.5 | nM | 8.82 | Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... | 28485934 |
| B-cell lymphoma 6 protein | Kd | = | 5.0 | nM | 8.3 | Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N m... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| Unchecked | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of human CK2 protein | 28485934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28485934 | 10.1021/acs.jmedchem.7b00359 | B-cell lymphoma 6 protein | 6 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | ADMET | 2 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | Unchecked | 1 |
| 28485934 | 10.1021/acs.jmedchem.7b00359 | No relevant target | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine