Compound Detail
CHEMBL5963938
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Cc1nnc(N2CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC2)o1
Basic Information
| ChEMBL ID | CHEMBL5963938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQRFQMNXCPPALU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.16
ALogP
10
HBA
2
HBD
136.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.33 | 7.33 | 46.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.7 | nM | 8.17 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.2 | nM | 8.04 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 46.9 | nM | 7.33 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
Data from ChEMBL 36 via Core Engine