Compound Detail
CHEMBL3824116
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COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3824116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAIXSQGNLALLTR-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
2.99
ALogP
10
HBA
1
HBD
111.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.43 | 6.345 | 370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.0 | nM | 9.0 | Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce... | 27115835 |
| MDA-MB-231 | EC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 27115835 |
| Protein-tyrosine kinase 6 | IC50 | = | 55.0 | nM | 7.26 | Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... | - |
| Tyrosine-protein kinase HCK | IC50 | = | 55.0 | nM | 7.26 | Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... | 27115835 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 550.0 | nM | 6.26 | Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27115835 | 10.1021/acs.jmedchem.6b00065 | Tyrosine-protein kinase ABL1 | 1 |
| 27115835 | 10.1021/acs.jmedchem.6b00065 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27115835 | 10.1021/acs.jmedchem.6b00065 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine