Compound Detail
CHEMBL4441907
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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4441907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJTLGUJXIKEZCQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
787.8
MW (Da)
3.58
ALogP
14
HBA
3
HBD
213.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.21
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK CHEMBL4523704 | EC50 | 8.21 | 7.705 | 6.2 | 2 |
| TMD8 CHEMBL4296503 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.17 | ng.hr.mL-1 | Mus musculus |
| CL | 1662.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1662.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 92.66 | nM | Mus musculus |
| T1/2 | 0.119 | hr | Mus musculus |
| T1/2 | 0.119 | hr | Mus musculus |
| Tmax | 0.033 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK | EC50 | = | 6.2 | nM | 8.21 | PROTAC activity at CRBN/BTK in human NAMALVA cells assessed as decrease in BTK l... | 34479103 |
| TMD8 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against human TMD8 cells incubated for 48 hrs by celltitre glo 2.0 ... | 37195170 |
| Protein cereblon/Tyrosine-protein kinase BTK | EC50 | = | 63.31 | nM | 7.2 | PROTAC activity at CRBN/BTK in human Ramos cells assessed as induction of BTK de... | 37487306 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human MINO cells incubated for 48 hrs by celltitre glo 2.0 ... | 37195170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31879210 | 10.1016/j.bmcl.2019.126877 | ADMET | 5 |
| 37487306 | 10.1016/j.ejmech.2023.115664 | Protein cereblon/Tyrosine-protein kinase BTK | 3 |
| 31047748 | 10.1016/j.bmcl.2019.04.030 | Protein cereblon/Tyrosine-protein kinase BTK | 2 |
| 31879210 | 10.1016/j.bmcl.2019.126877 | Protein cereblon/Tyrosine-protein kinase BTK | 2 |
| 35594541 | 10.1021/acs.jmedchem.2c00030 | ADMET | 2 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Protein cereblon/Tyrosine-protein kinase BTK | 2 |
| 36788245 | 10.1021/acs.jmedchem.2c01555 | Protein cereblon/Tyrosine-protein kinase BTK | 2 |
| 37195170 | 10.1021/acs.jmedchem.3c00176 | Unchecked | 2 |
| 31035238 | 10.1016/j.ejmech.2019.04.036 | Unchecked | 1 |
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Protein cereblon/Tyrosine-protein kinase BTK | 1 |
| 37195170 | 10.1021/acs.jmedchem.3c00176 | TMD8 | 1 |
Data from ChEMBL 36 via Core Engine