Compound Detail
CHEMBL3943181
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Basic Information
| ChEMBL ID | CHEMBL3943181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZQQEGBCKOIYIP-WDEREUQCSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
1.80
ALogP
6
HBA
4
HBD
135.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Testis-specific serine/threonine-protein kinase 3 CHEMBL3414416 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 277.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 134.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST-tagged full length human SYK (1 to 635 end residues) expressed... | 27994755 |
| Serine/threonine-protein kinase Chk2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of His-tagged recombinant full length human CHK2 expressed in baculov... | 27994755 |
| Blood | IC50 | = | 93.0 | nM | 7.03 | Inhibition of CysLT release from IgE/human IL3 activated basophils in human whol... | 27994755 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of GST-tagged recombinant human LRRK2 (970 to 2527 residues) expresse... | 27994755 |
| Testis-specific serine/threonine-protein kinase 3 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of TSSK3 (unknown origin) | 27994755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994755 | 10.1021/acsmedchemlett.6b00353 | ADMET | 3 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Blood | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Tyrosine-protein kinase SYK | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Serine/threonine-protein kinase Chk2 | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Testis-specific serine/threonine-protein kinase 3 | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | Salmonella typhimurium | 1 |
| 27994755 | 10.1021/acsmedchemlett.6b00353 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine