Compound Detail
CHEMBL4454149
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Basic Information
| ChEMBL ID | CHEMBL4454149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRTMJBANLXBOSA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
256.4
MW (Da)
3.32
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.24 | 5.24 | 5754.4 | 1 |
| MES-SA CHEMBL614343 | IC50 | 5.15 | 5.15 | 7079.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG... | 30529546 |
| MES-SA/Dx5 | IC50 | = | 5754.4 | nM | 5.24 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35613553 |
| MES-SA | IC50 | = | 7079.46 | nM | 5.15 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35613553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529546 | 10.1016/j.ejmech.2018.11.018 | Bromodomain-containing protein 4 | 3 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | Unchecked | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA/Dx5 | 1 |
Data from ChEMBL 36 via Core Engine