Compound Detail
CHEMBL5177956
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COc1ccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5177956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHDQELXDNKHASW-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
16
PK Parameters
20
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 6 meas. best 9.4
Kd 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| CFPAC-1 CHEMBL613506 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Kd | 7.67 | 7.67 | 21.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9506.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 11643.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 27642.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 34915.2 | ng.hr.mL-1 | Mus musculus |
| CL | 18.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 18.4 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 1.432 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3670.2 | nM | Mus musculus |
| Cmax | 2581.14 | nM | Mus musculus |
| F | 29.1 | % | Mus musculus |
| T1/2 | 1.26 | hr | Homo sapiens |
| T1/2 | 1.368 | hr | Rattus norvegicus |
| T1/2 | 1.255 | hr | Canis lupus familiaris |
| T1/2 | 10.2 | hr | Mus musculus |
| T1/2 | 9.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 0.4 | nM | 9.4 | Anti-proliferative activity against human BXPC-3 cells assessed as cell growth i... | 36282975 |
| Capan-2 | IC50 | = | 1.9 | nM | 8.72 | Anti-proliferative activity against human Capan-2 cells assessed as cell growth ... | 36282975 |
| MIA PaCa-2 | IC50 | = | 2.1 | nM | 8.68 | Anti-proliferative activity against human MIA PaCa-2 cells assessed as cell grow... | 36282975 |
| Unchecked | IC50 | = | 4.2 | nM | 8.38 | 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 | = | 5.3 | nM | 8.28 | Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimul... | 36282975 |
| CFPAC-1 | IC50 | = | 6.0 | nM | 8.22 | Anti-proliferative activity against human CFPAC-1 cells assessed as cell growth ... | 36282975 |
| Signal transducer and activator of transcription 3 | Kd | = | 21.3 | nM | 7.67 | Binding affinity to human recombinant STAT3 expressed in Escherichia coli BL21 b... | 36282975 |
Literature References
Data from ChEMBL 36 via Core Engine