Compound Detail
CHEMBL5420468
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5420468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGEQQUWHBWTKEQ-MRXNPFEDSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
3.62
ALogP
8
HBA
3
HBD
123.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.38 | 7.315 | 42.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.76 | 4.76 | 17544.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.06 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal GST-tagged human recombinant JAK1 (866 to 1154 residues... | 37738648 |
| Unchecked | IC50 | = | 42.0 | nM | 7.38 | Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibi... | 37738648 |
| Unchecked | IC50 | = | 56.0 | nM | 7.25 | Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibi... | 37738648 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 17544.0 | nM | 4.76 | Inhibition of N-terminal GST-tagged human recombinant JAK2 (831 to 1132 residues... | 37738648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37738648 | 10.1021/acs.jmedchem.3c00554 | No relevant target | 2 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | Unchecked | 2 |
| 37738648 | 10.1021/acs.jmedchem.3c00554 | ADMET | 1 |
| 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