Compound Detail
CHEMBL5091333
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[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5091333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIWLOFZSVQLGOB-GNUZTRDVSA-N |
| Parent Compound | CHEMBL5086429 |
| Active Moiety | CHEMBL5086429 |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.68
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Myc proto-oncogene protein CHEMBL1250348 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5136.2 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 0.2333 | hr | Macaca |
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 0.7667 | hr | Canis lupus familiaris |
| T1/2 | 0.15 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of BRD4 (unknown origin) | 34560263 |
| Myc proto-oncogene protein | IC50 | = | 1.0 | nM | 9.0 | Inhibition of c-MYC (unknown origin) | 34560263 |
| Unchecked | IC50 | = | 7.6 | nM | 8.12 | Antiproliferative activity against human JJN-3R cells assessed as reduction in c... | 34560263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34560263 | 10.1016/j.bmcl.2021.128376 | ADMET | 7 |
| 34560263 | 10.1016/j.bmcl.2021.128376 | Unchecked | 1 |
| 34560263 | 10.1016/j.bmcl.2021.128376 | Myc proto-oncogene protein | 1 |
| 34560263 | 10.1016/j.bmcl.2021.128376 | Bromodomain-containing protein 4 | 1 |
| 34560263 | 10.1016/j.bmcl.2021.128376 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine