Compound Detail
CHEMBL399215
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CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1
Basic Information
| ChEMBL ID | CHEMBL399215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUPILVGGYPUAPW-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.77
ALogP
4
HBA
2
HBD
55.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1500.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 450.0 | ng.hr.mL-1 | Mus musculus |
| CL | 78.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1100.0 | nM | Mus musculus |
| Cmax | 90.0 | nM | Mus musculus |
| F | 9.0 | % | Mus musculus |
| T1/2 | 0.5 | 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 | = | 24.0 | nM | 7.62 | Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins | 17490879 |
| HeLa | EC50 | = | 1700.0 | nM | 5.77 | 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 | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine