Compound Detail
CHEMBL5290261
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Cc1csc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
Basic Information
| ChEMBL ID | CHEMBL5290261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTWGWRIHHGNWMJ-ANCIUUTRSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
3.29
ALogP
9
HBA
2
HBD
114.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.92 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 285.37 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 24.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 10.0 | nM | Rattus norvegicus |
| F | 1.2 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 5.0 | nM | 8.3 | Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... | 37197453 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 37197453 |
| KYSE-520 cell line | IC50 | = | 166.0 | nM | 6.78 | Antiproliferative activity against human KYSE520 cells assessed as inhibition of... | 37197453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197453 | 10.1021/acsmedchemlett.3c00059 | ADMET | 12 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Unchecked | 4 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | KYSE-520 cell line | 1 |
Data from ChEMBL 36 via Core Engine