Compound Detail
CHEMBL4792853
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4792853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPRFNSGKUBFUBO-UHFFFAOYSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
5.69
ALogP
8
HBA
4
HBD
158.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.22
EC50 1 meas. best 6.44
Kd 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL2 CHEMBL4014 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| JeKo-1 CHEMBL4296445 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Maver1 CHEMBL4483260 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL2 | Kd | = | 31.0 | nM | 7.51 | Inhibition of wild-type human ABL2 (A248 to G542 residues) expressed in bacteria... | 33479666 |
| Ephrin type-B receptor 4 | EC50 | = | 360.0 | nM | 6.44 | Inhibition of full-length human EPHB4 expressed in MEF cells assessed as autopho... | 33479666 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human SU-DHL-2 cells incubated for 72 hrs | 33479666 |
| Maver1 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human MAVER-1 cells incubated for 72 hrs | 33479666 |
| JeKo-1 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human Jeko-1 cells incubated for 72 hrs | 33479666 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human MEC-1 cells incubated for 72 hrs | 33479666 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human PCL12 cells incubated for 72 hrs | 33479666 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human Ri1 cells incubated for 72 hrs | 33479666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479666 | 10.1039/d0md00049c | Unchecked | 4 |
| 33479666 | 10.1039/d0md00049c | HUVEC | 3 |
| 33479666 | 10.1039/d0md00049c | ADMET | 2 |
| 33479666 | 10.1039/d0md00049c | Ephrin type-A receptor 3 | 1 |
| 33479666 | 10.1039/d0md00049c | Ephrin type-B receptor 4 | 1 |
| 33479666 | 10.1039/d0md00049c | Maver1 | 1 |
| 33479666 | 10.1039/d0md00049c | Tyrosine-protein kinase ABL2 | 1 |
| 33479666 | 10.1039/d0md00049c | Tyrosine-protein kinase Lyn | 1 |
| 33479666 | 10.1039/d0md00049c | Tyrosine-protein kinase Yes | 1 |
| 33479666 | 10.1039/d0md00049c | Tyrosine-protein kinase BTK | 1 |
| 33479666 | 10.1039/d0md00049c | Tyrosine-protein kinase CSK | 1 |
| 33479666 | 10.1039/d0md00049c | JeKo-1 | 1 |
Data from ChEMBL 36 via Core Engine