| Synonyms: | |
| Status: | Phase 2 |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| UNII: | X40LKS49S3 |
Structure
| InChI Key | GNMUEVRJHCWKTO-FQEVSTJZSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C25H22ClN5O2S |
| Molecular Weight | 492.0 |
| AlogP | 5.53 |
| Hydrogen Bond Acceptor | 7.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 92.4 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 4.0 |
| Heavy Atoms | 34.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Bromodomain and extra-terminal motif (BET) inhibitor | PubMed |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Epigenetic regulator
Reader
Bromodomain
|
- | 9-197 | - | 6-12 | - |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Glioblastoma | 2 | D005909 | ClinicalTrials |
| Leukemia, Myeloid, Acute | 1 | D015470 | ClinicalTrials |
| Carcinoma, Pancreatic Ductal | 1 | D021441 | ClinicalTrials |
| Carcinoma, Non-Small-Cell Lung | 1 | D002289 | ClinicalTrials |
| Breast Neoplasms | 1 | D001943 | ClinicalTrials |
| Prostatic Neoplasms, Castration-Resistant | 1 | D064129 | ClinicalTrials |
| Lymphoma, Large B-Cell, Diffuse | 1 | D016403 | ClinicalTrials |
Related Entries
Scaffolds
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL3581647 |
| DrugBank | DB15189 |
| FDA SRS | X40LKS49S3 |
| Guide to Pharmacology | 8359 |
| PDB | 6JE |
| PubChem | 9936746 |
| SureChEMBL | SCHEMBL2898131 |
| ZINC | ZINC000003960759 |
CONTENTS