Compound Detail
CHEMBL2012876
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Basic Information
| ChEMBL ID | CHEMBL2012876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPIRTXZLXZJQEN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.42
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.89
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Chk1 | 22342147 |
| HT-29 | EC50 | = | 13000.0 | nM | 4.89 | Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assess... | 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 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine