Compound Detail
CHEMBL5171007
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COc1cccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5171007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGAZMJZXQCZEPG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
6.39
ALogP
11
HBA
0
HBD
120.9
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 7.7 | 7.7 | 19.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 1.5 | nM | 8.82 | Anti-proliferative activity against human BXPC-3 cells assessed as cell growth i... | 36282975 |
| Capan-2 | IC50 | = | 6.5 | nM | 8.19 | Anti-proliferative activity against human Capan-2 cells assessed as cell growth ... | 36282975 |
| Unchecked | IC50 | = | 12.6 | nM | 7.9 | Inhibition of ATP production in human BXPC-3 cells incubated for 20 to 24 hrs by... | 36282975 |
| Signal transducer and activator of transcription 3 | IC50 | = | 19.8 | nM | 7.7 | Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimul... | 36282975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Signal transducer and activator of transcription 3 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Unchecked | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | BXPC-3 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Capan-2 | 1 |
Data from ChEMBL 36 via Core Engine