Compound Detail
CHEMBL3716783
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
Basic Information
| ChEMBL ID | CHEMBL3716783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAPTWFVBSQIGOP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
3.63
ALogP
7
HBA
5
HBD
154.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.53 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK3/Cyclin E | IC50 | = | 21.0 | nM | 7.68 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... | - |
| Aurora kinase A | IC50 | = | 118.0 | nM | 6.93 | Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... | - |
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NON-PROTEIN TARGET | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | - |
Data from ChEMBL 36 via Core Engine