Compound Detail
CHEMBL4448093
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Basic Information
| ChEMBL ID | CHEMBL4448093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTOUCWZDJVFSIO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
4.46
ALogP
6
HBA
1
HBD
63.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG... | 30529546 |
| MV4-11 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human MV4-11 cells after 72 hrs by CellTiter ... | 30529546 |
| MM1.S | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter Gl... | 30529546 |
| MDA-MB-231 | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi... | 30529546 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after... | 30529546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529546 | 10.1016/j.ejmech.2018.11.018 | Bromodomain-containing protein 4 | 2 |
| 30529546 | 10.1016/j.ejmech.2018.11.018 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30529546 | 10.1016/j.ejmech.2018.11.018 | MV4-11 | 1 |
| 30529546 | 10.1016/j.ejmech.2018.11.018 | MDA-MB-231 | 1 |
| 30529546 | 10.1016/j.ejmech.2018.11.018 | MM1.S | 1 |
| 30529546 | 10.1016/j.ejmech.2018.11.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine