Compound Detail
CHEMBL1223526
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Basic Information
| ChEMBL ID | CHEMBL1223526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHMYMTXQNURDOQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
2.48
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.29
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 10.0 | 10.0 | 0.1 | 2 |
| HT-29 CHEMBL384 | EC50 | 6.29 | 6.29 | 510.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 68.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells | 20673630 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of Chk1 | 22342147 |
| HT-29 | EC50 | = | 510.0 | nM | 6.29 | Abrogation of camptothecin-induced G2/M arrest in human HT-29 cells assessed as ... | 20673630 |
| HT-29 | EC50 | = | 510.0 | nM | 6.29 | Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assess... | 22342147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20673630 | 10.1016/j.bmcl.2010.07.015 | Mus musculus | 3 |
| 20673630 | 10.1016/j.bmcl.2010.07.015 | No relevant target | 2 |
| 20673630 | 10.1016/j.bmcl.2010.07.015 | Serine/threonine-protein kinase Chk1 | 1 |
| 20673630 | 10.1016/j.bmcl.2010.07.015 | HT-29 | 1 |
| 20673630 | 10.1016/j.bmcl.2010.07.015 | ADMET | 1 |
| 20673630 | 10.1016/j.bmcl.2010.07.015 | Cyclin-dependent kinase 1 | 1 |
| 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine