Compound Detail
CHEMBL5201419
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Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(Cl)cc5)no4)cn3)cc21
Basic Information
| ChEMBL ID | CHEMBL5201419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOSSDUUSXHMXNP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
704.1
MW (Da)
7.03
ALogP
10
HBA
0
HBD
111.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.59 | 7.59 | 25.8 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 7.45 | 7.45 | 35.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 4.8 | nM | 8.32 | Anti-proliferative activity against human BXPC-3 cells assessed as cell growth i... | 36282975 |
| Capan-2 | IC50 | = | 12.6 | nM | 7.9 | Anti-proliferative activity against human Capan-2 cells assessed as cell growth ... | 36282975 |
| Unchecked | IC50 | = | 25.8 | nM | 7.59 | 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 | = | 35.7 | nM | 7.45 | 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