Compound Detail
CHEMBL4578490
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Basic Information
| ChEMBL ID | CHEMBL4578490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHWAFMUGPZBZHB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
3.88
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 243.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 244.0 | ng.hr.mL-1 | Mus musculus |
| CL | 44.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 460.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 683.89 | nM | Mus musculus |
| T1/2 | 0.7 | hr | Mus musculus |
| T1/2 | 0.525 | hr | Homo sapiens |
| T1/2 | 0.05 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 or SRB ... | 31490070 |
| Bromodomain-containing protein 4 | IC50 | = | 5.7 | nM | 8.24 | Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... | 31490070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31490070 | 10.1021/acs.jmedchem.9b01094 | ADMET | 9 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Bromodomain-containing protein 4 | 3 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | MM1.S | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | No relevant target | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 3A4 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2D6 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2C9 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 1A2 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2C19 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Bromodomain-containing protein 2 | 2 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Histone acetyltransferase p300 | 1 |
Data from ChEMBL 36 via Core Engine