Compound Detail
CHEMBL4633180
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c1cn2cc(-c3cnc4c(n3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4633180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMRZARFXLLZDPI-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.25
ALogP
11
HBA
2
HBD
105.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
IC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | EC50 | 7.1 | 7.085 | 79.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.833 | mL.min-1.kg-1 | Homo sapiens |
| F | 21.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 7.8 | nM | 8.11 | Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in p... | 32292557 |
| Tyrosine-protein kinase SYK | EC50 | = | 79.0 | nM | 7.1 | Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1... | 32292557 |
| Tyrosine-protein kinase SYK | EC50 | = | 86.0 | nM | 7.07 | Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(... | 32292557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292557 | 10.1021/acsmedchemlett.9b00621 | ADMET | 4 |
| 32292557 | 10.1021/acsmedchemlett.9b00621 | Tyrosine-protein kinase SYK | 3 |
| 32292557 | 10.1021/acsmedchemlett.9b00621 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine