Compound Detail
CHEMBL2012858
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Basic Information
| ChEMBL ID | CHEMBL2012858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTOFBNDATQTFJU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
2.21
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.2
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.2 | 5.7 | 630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Chk1 | 22342147 |
| HT-29 | EC50 | = | 630.0 | nM | 6.2 | Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assess... | 22342147 |
| HT-29 | EC50 | = | 6300.0 | nM | 5.2 | Inhibition of cell cycle arrest in human HT-29 cells assessed as abrogation at G... | 22342147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342147 | 10.1016/j.bmcl.2012.01.043 | HT-29 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine