Compound Detail
CHEMBL362558
LY-2090314 🧪 Phase II
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🧪 Phase II
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
Basic Information
| ChEMBL ID | CHEMBL362558 |
| Name | LY-2090314 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HRJWTAWVFDCTGO-UHFFFAOYSA-N |
44
Targets
60
Activities
2
Assay Types
30
PK Parameters
20
Publications
3
Known Names
3
Indications
2
Mechanisms
Molecular Properties
512.5
MW (Da)
3.42
ALogP
6
HBA
1
HBD
92.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Glycogen synthase kinase-3 beta inhibitor | INHIBITOR | Glycogen synthase kinase-3 beta | ✓ | ✓ |
| Glycogen synthase kinase-3 alpha inhibitor | INHIBITOR | Glycogen synthase kinase-3 alpha | ✓ | ✓ |
Indications
Leukemia Neoplasms Pancreatic Neoplasms
Activity Summary
IC50 36 meas. best 9.15
Ki 24 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 9.15 | 9.01 | 0.7 | 6 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 8.99 | 8.8767 | 1.0 | 3 |
| SK-MEL-2 CHEMBL614917 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| M14 CHEMBL614317 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.834 | 8.0 | 5 |
| A2058 CHEMBL613503 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 8.1 | 8.05 | 8.0 | 2 |
| CHL-1 CHEMBL1075422 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| 5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| MAP/microtubule affinity-regulating kinase 3 CHEMBL5600 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| STE20-like serine/threonine-protein kinase CHEMBL4202 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| SRSF protein kinase 1 CHEMBL4375 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Serine/threonine-protein kinase 3 CHEMBL4708 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.26 | 5.26 | 5520.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Serine/threonine-protein kinase TAO1 CHEMBL5261 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
| NCI-H2030 CHEMBL1075530 | IC50 | 5.03 | 5.03 | 9440.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.0 | 5.0 | 9960.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.98 | 4.98 | 10480.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.88 | 4.88 | 13250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3550.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 216.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1870.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1570.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1790.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1260.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3227.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 15067.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 427.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 976.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1600.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 3310.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 192.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 404.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 938.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1830.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2190.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 41.3 | L/hr | Homo sapiens |
| CL | 52.2 | L/hr | Homo sapiens |
| CL | 38.3 | L/hr | Homo sapiens |
| CL | 27.88 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 40.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 57.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.617 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 47.2 | L/hr | Homo sapiens |
| CL | 46.9 | L/hr | Homo sapiens |
| CL | 37.0 | L/hr | Homo sapiens |
| CL | 44.8 | L/hr | Homo sapiens |
| CL | 36.3 | L/hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine