Compound Detail
CHEMBL401196
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N#Cc1ncc2nc1OCCCCOc1cc(OC(=O)N3CCC(N4CCCCC4)CC3)c(Cl)cc1NC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL401196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLSXFLSACOHPEL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.0
MW (Da)
4.65
ALogP
9
HBA
2
HBD
141.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.55
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Chk1 | 17935989 |
| HeLa | EC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against HeLa cells by MTS assay | 17935989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17935989 | 10.1016/j.bmcl.2007.09.063 | Serine/threonine-protein kinase Chk1 | 1 |
| 17935989 | 10.1016/j.bmcl.2007.09.063 | NCI-H1299 | 1 |
| 17935989 | 10.1016/j.bmcl.2007.09.063 | HeLa | 1 |
| 17935989 | 10.1016/j.bmcl.2007.09.063 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine