Compound Detail
CHEMBL4573400
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Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL4573400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRASMEQGOOPKTF-OAQYLSRUSA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.74
ALogP
7
HBA
0
HBD
77.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.27 | 8.23 | 5.4 | 2 |
| MM1.S CHEMBL4296471 | IC50 | 7.58 | 7.58 | 26.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 58132.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 58146.0 | ng.hr.mL-1 | Mus musculus |
| CL | 61.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 34.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 81300.81 | nM | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 0.3833 | hr | Homo sapiens |
| T1/2 | 0.6833 | 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 |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 5.4 | nM | 8.27 | Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... | 31490070 |
| Bromodomain-containing protein 4 | IC50 | = | 6.5 | nM | 8.19 | Fluorescence Polarization Assay: Expression and purification of the BRD4(I) reco... | - |
| MM1.S | IC50 | = | 26.1 | nM | 7.58 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 or SRB ... | 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 | 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 | MM1.S | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Histone acetyltransferase p300 | 1 |
Data from ChEMBL 36 via Core Engine