Compound Detail
CHEMBL5095068
IRUPLINALKIB 🧪 Phase II
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🧪 Phase II
COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5095068 |
| Name | IRUPLINALKIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZPCCNHQDFZCULN-UHFFFAOYSA-N |
5
Targets
26
Activities
1
Assay Types
17
PK Parameters
8
Publications
1
Known Names
1
Indications
Molecular Properties
569.1
MW (Da)
6.19
ALogP
8
HBA
2
HBD
82.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Neoplasms
Activity Summary
IC50 26 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 9.0 | 7.8638 | 1.0 | 16 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.8 | 8.77 | 1.6 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.508 | 11.0 | 5 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2447.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 598.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 22.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 22.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.8 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 8.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1302.08 | nM | Mus musculus |
| Cmax | 876.84 | nM | Rattus norvegicus |
| Cmax | 162.01 | nM | Macaca fascicularis |
| F | 66.2 | % | Mus musculus |
| F | 64.7 | % | Rattus norvegicus |
| F | 46.6 | % | Macaca fascicularis |
| T1/2 | 1.38 | hr | Mus musculus |
| T1/2 | 3.58 | hr | Rattus norvegicus |
| T1/2 | 4.37 | hr | Macaca fascicularis |
| T1/2 | 6.47 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35421578 | 10.1016/j.bmcl.2022.128730 | ADMET | 23 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | BaF3 | 16 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | Unchecked | 10 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | ALK tyrosine kinase receptor | 4 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | KARPAS-299 | 1 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | Signal transducer and activator of transcription 5A | 1 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | Signal transducer and activator of transcription 3 | 1 |
| 35421578 | 10.1016/j.bmcl.2022.128730 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine