Compound Detail
CHEMBL3215571
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COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3215571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFPDTTNKYOTEHT-DYRRCFRPSA-N |
| Parent Compound | CHEMBL493656 |
| Active Moiety | CHEMBL493656 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
3.22
ALogP
7
HBA
2
HBD
78.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.05 | 20.0 | 2 |
| KCL-22 CHEMBL4296452 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.9 | nM | 8.41 | Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [... | 27726390 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| KCL-22 | IC50 | = | 640.0 | nM | 6.19 | Cytotoxicity against human KCL22 cells harboring ABL1 T315I mutant assessed as r... | 27726390 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CDK1/cyclin B | 18816110 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3440.0 | nM | 5.46 | Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [3... | 27726390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726390 | 10.1021/acs.jnatprod.6b00285 | KCL-22 | 4 |
| 18816110 | 10.1021/jm800648y | No relevant target | 3 |
| 18816110 | 10.1021/jm800648y | Unchecked | 2 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Tyrosine-protein kinase ABL1 | 2 |
| 18816110 | 10.1021/jm800648y | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18816110 | 10.1021/jm800648y | SH-SY5Y | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Aurora kinase A | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine