Compound Detail
CHEMBL5087175
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Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5087175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZAPXWCSDTYFNB-SSEXGKCCSA-N |
7
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.70
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.45 | 1.5 | 2 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22649.83 | ng.hr.mL-1 | Mus musculus |
| Cmax | 9200.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of c-MYC expression in human JJN3R cells measured after 4 hrs | 34543572 |
| Bromodomain-containing protein 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human BRD2 measured by TR-FRET assay | 34543572 |
| Bromodomain-containing protein 4 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET a... | 34543572 |
| Bromodomain-containing protein 3 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human BRD3 measured by TR-FRET assay | 34543572 |
| Unchecked | IC50 | = | 8.4 | nM | 8.08 | Antitumour activity against human JJN3R cells measured after 72 hrs by MTS assay | 34543572 |
| Cytochrome P450 2C19 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CYP2C19 (unknown origin) | 34543572 |
| Cytochrome P450 2C9 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of CYP2C9 (unknown origin) | 34543572 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of human ERG by flux assay | 34543572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34543572 | 10.1021/acs.jmedchem.1c00625 | ADMET | 8 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Unchecked | 2 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Bromodomain-containing protein 4 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Bromodomain-containing protein 2 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Bromodomain-containing protein 3 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Cytochrome P450 1A2 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Cytochrome P450 2C9 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Cytochrome P450 2C19 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Cytochrome P450 2D6 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine