Compound Detail
CHEMBL3699141
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CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3699141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVHSIJSFCMMGPZ-FLWNBWAVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.70
ALogP
4
HBA
3
HBD
73.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Aurora kinase B-B CHEMBL3638361 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B-B | IC50 | = | 5.0 | nM | 8.3 | Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase a... | - |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Radioactive Kinase Assay: The ATP-KM value of the complex is 61 uM. The kinase a... | - |
Data from ChEMBL 36 via Core Engine