Compound Detail
CHEMBL5397400
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COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5397400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRLNDAGZFQOBBH-HSZRJFAPSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
3.42
ALogP
9
HBA
3
HBD
132.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.89 | 7.82 | 13.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.14 | 6.14 | 725.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 416.99 | ng.hr.mL-1 | Rattus norvegicus |
| Fu | 0.09 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibi... | 37738648 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibi... | 37738648 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 728.0 | nM | 6.14 | Inhibition of N-terminal GST-tagged human recombinant JAK2 (831 to 1132 residues... | 37738648 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 725.0 | nM | 6.14 | Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37738648 | 10.1021/acs.jmedchem.3c00554 | ADMET | 5 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | No relevant target | 4 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | Unchecked | 2 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | Tyrosine-protein kinase JAK1 | 1 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | Tyrosine-protein kinase JAK2 | 1 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine