Compound Detail
CHEMBL4096773
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O=C1CCc2cc3cc(c2N1CC1CC(F)(F)C1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Basic Information
| ChEMBL ID | CHEMBL4096773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCTYRSMTSONLAX-AJLPNKGSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
601.0
MW (Da)
4.36
ALogP
9
HBA
2
HBD
104.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell lymphoma 6 protein CHEMBL4105786 | IC50 | 8.3 | 6.9733 | 5.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell lymphoma 6 protein | IC50 | = | 5.0 | nM | 8.3 | Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 480.0 | nM | 6.32 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| B-cell lymphoma 6 protein | IC50 | = | 501.19 | nM | 6.3 | Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) exp... | 28485934 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human CK2 protein | 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 | 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