Compound Detail
CHEMBL5591473
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Nc1nc(N2CCC3(CC2)Cc2ccc(C(F)(F)F)cc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5591473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJJQUHQSJVEHNN-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.0
MW (Da)
4.70
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.4 | 6.4 | 400.0 | 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 | = | 5.5 | nM | 8.26 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| KYSE-520 cell line | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human KYSE520 cells incubated for 6 days by C... | 39110625 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 400.0 | nM | 6.4 | 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