Compound Detail
CHEMBL5270502
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Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)C[C@@H]32)n1
Basic Information
| ChEMBL ID | CHEMBL5270502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHCWHONPQUFHTK-UVARLRKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.74
ALogP
9
HBA
2
HBD
106.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 37197453 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 65.0 | nM | 7.19 | Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... | 37197453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Unchecked | 1 |
| 37197453 | 10.1021/acsmedchemlett.3c00059 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine