Compound Detail
CHEMBL5069754
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[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1Cl)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5069754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVPYSHCVNWGQBI-GNUZTRDVSA-N |
| Parent Compound | CHEMBL5095512 |
| Active Moiety | CHEMBL5095512 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.1
MW (Da)
6.19
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myc proto-oncogene protein CHEMBL1250348 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myc proto-oncogene protein | IC50 | = | 42.0 | nM | 7.38 | Inhibition of c-MYC (unknown origin) | 34560263 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | 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 | Unchecked | 1 |
| 34560263 | 10.1016/j.bmcl.2021.128376 | Myc proto-oncogene protein | 1 |
Data from ChEMBL 36 via Core Engine