Compound Detail
CHEMBL4847730
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CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
Basic Information
| ChEMBL ID | CHEMBL4847730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGPLVKHFTDOSOG-SFHVURJKSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
3.11
ALogP
7
HBA
3
HBD
149.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.07 | 5.07 | 8615.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.93 | 4.93 | 11802.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 7.3 | nM | 8.14 | Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown... | 34672559 |
| TMD8 | IC50 | = | 54.0 | nM | 7.27 | Antiproliferative activity against human TMD8 cells assessed as reduction in cel... | 34672559 |
| MOLM-13 | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... | 34672559 |
| Ramos | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human Ramos cells assessed as reduction in ce... | 34672559 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 8615.0 | nM | 5.07 | Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown... | 34672559 |
| Epidermal growth factor receptor | IC50 | = | 11802.0 | nM | 4.93 | Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori... | 34672559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34672559 | 10.1021/acs.jmedchem.1c01559 | TMD8 | 13 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Unchecked | 3 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Tyrosine-protein kinase BTK | 1 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Tyrosine-protein kinase ITK/TSK | 1 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Epidermal growth factor receptor | 1 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Ramos | 1 |
| 34672559 | 10.1021/acs.jmedchem.1c01559 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine