Compound Detail
CHEMBL5394958
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CC1=CC(C)=[N+]2C1=C(c1cccc(-c3nnc(C)nn3)c1)c1c(C)cc(C)n1[B-]2(F)F
Basic Information
| ChEMBL ID | CHEMBL5394958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIKHDINIFSPACJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
418.3
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.58 | 6.23 | 263.6 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.49 | 6.34 | 326.5 | 2 |
| T47D CHEMBL614361 | IC50 | 6.39 | 6.07 | 407.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 263.6 | nM | 6.58 | Cytotoxicity against 12 hrs BODIPY-TZ treated human MCF7 cells assessed as inhbi... | 37871321 |
| MDA-MB-231 | IC50 | = | 326.5 | nM | 6.49 | Cytotoxicity against 12 hrs BODIPY-TZ treated human MDA-MB-231 cells assessed as... | 37871321 |
| T47D | IC50 | = | 407.0 | nM | 6.39 | Cytotoxicity against 12 hrs BODIPY-TZ treated human T47D cells assessed as inhbi... | 37871321 |
| MDA-MB-231 | IC50 | = | 652.2 | nM | 6.19 | Cytotoxicity against human MDA-MB-231 cells assessed as inhbition of cell growth... | 37871321 |
| MCF7 | IC50 | = | 1319.0 | nM | 5.88 | Cytotoxicity against human MCF7 cells assessed as inhbition of cell growth measu... | 37871321 |
| T47D | IC50 | = | 1761.0 | nM | 5.75 | Cytotoxicity against human T47D cells assessed as inhbition of cell growth measu... | 37871321 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37871321 | 10.1021/acs.jmedchem.3c01423 | von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 | 22 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | MCF7 | 8 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 3 | 3 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | T47D | 2 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | MDA-MB-231 | 2 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | ADMET | 2 |
| 37871321 | 10.1021/acs.jmedchem.3c01423 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine