Compound Detail
CHEMBL234479
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O=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
Basic Information
| ChEMBL ID | CHEMBL234479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GALUBKKRBHABCT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.35
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.64
IC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| HeLa CHEMBL399 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 160.0 | ng.hr.mL-1 | Mus musculus |
| CL | 90.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 250.0 | nM | Mus musculus |
| F | 4.0 | % | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins | 17490879 |
| HeLa | EC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human HeLa cells by MTS assay | 17490879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Mus musculus | 9 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Liver microsomes | 3 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Serine/threonine-protein kinase Chk1 | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | HeLa | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | NON-PROTEIN TARGET | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | Caco-2 | 1 |
| 17490879 | 10.1016/j.bmcl.2007.04.055 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine