Compound Detail
CHEMBL245796
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
Basic Information
| ChEMBL ID | CHEMBL245796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXNCNVGVUUUFPK-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
5.04
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
EC50 1 meas. best 6.7
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.8 | 8.7667 | 1.6 | 3 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of Chk1 | 17544271 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant CHK1 | 17768051 |
| Serine/threonine-protein kinase Chk1 | Ki | = | 1.585 | nM | 8.8 | Inhibition of Chk1 | 19385614 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Chk1 | 17827013 |
| NCI-H1299 | EC50 | = | 200.0 | nM | 6.7 | Inhibition of doxorubicin-induced cell cycle arrest in H1299 cells by accumulati... | 17544271 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544271 | 10.1016/j.bmcl.2007.05.027 | Serine/threonine-protein kinase Chk1 | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | HeLa | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | Molecular identity unknown | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | NCI-H1299 | 1 |
| 17544271 | 10.1016/j.bmcl.2007.05.027 | SW-620 | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | Serine/threonine-protein kinase Chk1 | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | HeLa | 1 |
| 17768051 | 10.1016/j.bmcl.2007.07.069 | NON-PROTEIN TARGET | 1 |
| 17827013 | 10.1016/j.bmcl.2007.07.102 | Serine/threonine-protein kinase Chk1 | 1 |
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine