Compound Detail
CHEMBL259432
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O=C1NC(=O)c2c1c1c(O)ccc3c1c1c2c2ccccc2n1[C@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL259432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXEGFJWWRULGOX-HSYQWOAOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
0.01
ALogP
10
HBA
6
HBD
170.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.33 | 4.33 | 46400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.24 | 4.24 | 57800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1920.0 | nM | 5.72 | Inhibition of human Chk1 | 18321713 |
| L1210 | IC50 | = | 21200.0 | nM | 4.67 | Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium a... | 18321713 |
| HCT-116 | IC50 | = | 46400.0 | nM | 4.33 | Cytotoxicity against human HCT116 cells after 4 hrs by microculture tetrazolium ... | 18321713 |
| HT-29 | IC50 | = | 57800.0 | nM | 4.24 | Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium as... | 18321713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321713 | 10.1016/j.bmc.2008.02.061 | Serine/threonine-protein kinase Chk1 | 2 |
| 18321713 | 10.1016/j.bmc.2008.02.061 | L1210 | 1 |
| 18321713 | 10.1016/j.bmc.2008.02.061 | HCT-116 | 1 |
| 18321713 | 10.1016/j.bmc.2008.02.061 | HT-29 | 1 |
| 18321713 | 10.1016/j.bmc.2008.02.061 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine