Compound Detail
CHEMBL5191140
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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5191140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMNBCUUTUMNJGS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
4.28
ALogP
10
HBA
5
HBD
204.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Kd | 7.48 | 6.7167 | 33.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | Kd | = | 33.0 | nM | 7.48 | Binding affinity to JAK2 JH2 V617F mutant (unknown origin) expressed in baculovi... | 35653642 |
| Tyrosine-protein kinase JAK2 | Kd | = | 37.1 | nM | 7.43 | Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected ... | 35653642 |
| Tyrosine-protein kinase JAK2 | Kd | = | 5750.0 | nM | 5.24 | Binding affinity to wild type JAK2 JH1 (unknown origin) expressed in baculovirus... | 35653642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35653642 | 10.1021/acs.jmedchem.2c00283 | Tyrosine-protein kinase JAK2 | 4 |
| 35653642 | 10.1021/acs.jmedchem.2c00283 | ADMET | 1 |
| 35653642 | 10.1021/acs.jmedchem.2c00283 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine