Compound Detail
CHEMBL2012853
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CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3csc(CN4CCN(C)CC4)c3)ccc12
Basic Information
| ChEMBL ID | CHEMBL2012853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRVQLJMGNAVROK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
1.94
ALogP
8
HBA
2
HBD
89.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Chk1 | 22342147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342147 | 10.1016/j.bmcl.2012.01.043 | Serine/threonine-protein kinase Chk1 | 1 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | No relevant target | 1 |
| 22342147 | 10.1016/j.bmcl.2012.01.043 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine