Compound Detail
CHEMBL5209107
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Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(F)cc5)no4)cn3)cc21
Basic Information
| ChEMBL ID | CHEMBL5209107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZLNHGRDBJUZFB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
16
PK Parameters
10
Publications
0
Known Names
Molecular Properties
687.6
MW (Da)
6.52
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 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8679.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 13751.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 10884.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 12314.2 | ng.hr.mL-1 | Mus musculus |
| CL | 18.9 | mL.min-1.g-1 | Homo sapiens |
| CL | 18.6 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 21.5 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 1.235 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4236.17 | nM | Mus musculus |
| Cmax | 972.73 | nM | Mus musculus |
| F | 12.5 | % | Mus musculus |
| T1/2 | 1.223 | hr | Homo sapiens |
| T1/2 | 1.242 | hr | Rattus norvegicus |
| T1/2 | 1.073 | hr | Canis lupus familiaris |
| T1/2 | 17.7 | hr | Mus musculus |
| T1/2 | 13.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 1.4 | nM | 8.85 | Anti-proliferative activity against human BXPC-3 cells assessed as cell growth i... | 36282975 |
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | 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 | = | 5.9 | nM | 8.23 | Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimul... | 36282975 |
| Capan-2 | IC50 | = | 6.4 | nM | 8.19 | Anti-proliferative activity against human Capan-2 cells assessed as cell growth ... | 36282975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36282975 | 10.1021/acs.jmedchem.2c01554 | ADMET | 22 |
| 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 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Cytochrome P450 1A2 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Cytochrome P450 2C9 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Cytochrome P450 2C19 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Cytochrome P450 2D6 | 1 |
| 36282975 | 10.1021/acs.jmedchem.2c01554 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine