Compound Detail
CHEMBL4743195
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Cc1ccc(C(=O)CCC(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4743195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKXPIHFAECWCDV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.83
ALogP
7
HBA
1
HBD
93.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.2 | 6.2 | 626.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL1649049 | IC50 | 6.11 | 6.11 | 784.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.98 | 5.98 | 1055.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 626.0 | nM | 6.2 | Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in ce... | 33256400 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 784.0 | nM | 6.11 | Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cel... | 33256400 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1055.0 | nM | 5.98 | Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cel... | 33256400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33256400 | 10.1021/acs.jmedchem.0c01488 | Tyrosine-protein kinase JAK2 | 2 |
| 33256400 | 10.1021/acs.jmedchem.0c01488 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 33256400 | 10.1021/acs.jmedchem.0c01488 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine