Compound Detail
CHEMBL5583724
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NC(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL5583724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGXSZSKCCFUFCG-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
2.78
ALogP
9
HBA
4
HBD
163.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 6.69 | 6.69 | 204.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| KYSE-520 cell line | IC50 | = | 204.0 | nM | 6.69 | Antiproliferative activity against human KYSE520 cells incubated for 6 days by C... | 39110625 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of human ERG by manual patch clamp method | 39110625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | KYSE-520 cell line | 1 |
Data from ChEMBL 36 via Core Engine