Compound Detail
CHEMBL5197463
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COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL5197463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNFNYBBLPFNLBF-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.43
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.76 | 6.66 | 175.0 | 3 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.18 | 5.18 | 6610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 629.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 642.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1489.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1530.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 585.75 | nM | Rattus norvegicus |
| Cmax | 549.43 | nM | Rattus norvegicus |
| F | 23.8 | % | Rattus norvegicus |
| T1/2 | 3.02 | hr | Rattus norvegicus |
| T1/2 | 3.33 | hr | Rattus norvegicus |
| Vd | 21.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 175.0 | nM | 6.76 | Inhibition of BRD4 BD2 (unknown origin) | 35442700 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 197.0 | nM | 6.71 | Inhibition of PARP1 (unknown origin) | 35442700 |
| Bromodomain-containing protein 4 | IC50 | = | 238.0 | nM | 6.62 | Inhibition of BRD4 (unknown origin) | 35442700 |
| Bromodomain-containing protein 4 | IC50 | = | 251.0 | nM | 6.6 | Inhibition of BRD4 BD1 (unknown origin) | 35442700 |
| MDA-MB-468 | IC50 | = | 3010.0 | nM | 5.52 | Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... | 35442700 |
| MDA-MB-231 | IC50 | = | 6610.0 | nM | 5.18 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 35442700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35442700 | 10.1021/acs.jmedchem.2c00135 | ADMET | 25 |
| 35442700 | 10.1021/acs.jmedchem.2c00135 | MDA-MB-468 | 21 |
| 35442700 | 10.1021/acs.jmedchem.2c00135 | MDA-MB-231 | 13 |
| 35442700 | 10.1021/acs.jmedchem.2c00135 | Unchecked | 9 |
| 35442700 | 10.1021/acs.jmedchem.2c00135 | Bromodomain-containing protein 4 | 5 |
| 35442700 | 10.1021/acs.jmedchem.2c00135 | Poly [ADP-ribose] polymerase 1 | 3 |
Data from ChEMBL 36 via Core Engine