Compound Detail
CHEMBL5914169
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Cc1nnc(C2CCN(c3ccc(Nc4ncc(C)c(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC2)o1
Basic Information
| ChEMBL ID | CHEMBL5914169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKRRTJNUNROQLR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.52
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.28 | 7.28 | 52.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 1.2 | nM | 8.92 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.6 | nM | 8.59 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 52.3 | nM | 7.28 | In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay ... | - |
Data from ChEMBL 36 via Core Engine