Compound Detail
CHEMBL4778807
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Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCn3cc(CN4C(=O)N(C)c5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4778807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYFMPSAYNRFWOG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
987.1
MW (Da)
8.49
ALogP
15
HBA
0
HBD
188.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGA... | 33214826 |
| HCT-116 | IC50 | = | 162.0 | nM | 6.79 | Antiproliferation activity against human HCT116 cells assessed as reduction in c... | 33214826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214826 | 10.1021/acsmedchemlett.0c00294 | HCT-116 | 9 |
| 33214826 | 10.1021/acsmedchemlett.0c00294 | CT26 | 8 |
| 33214826 | 10.1021/acsmedchemlett.0c00294 | Bromodomain-containing protein 4 | 2 |
| 33214826 | 10.1021/acsmedchemlett.0c00294 | BXPC-3 | 1 |
| 33214826 | 10.1021/acsmedchemlett.0c00294 | MIA PaCa-2 | 1 |
| 33214826 | 10.1021/acsmedchemlett.0c00294 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine