Compound Detail
CHEMBL491263
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CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CN)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.Cl
Basic Information
| ChEMBL ID | CHEMBL491263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHAXACHNHVLUGN-FYNCZBGQSA-N |
| Parent Compound | CHEMBL26925 |
| Active Moiety | CHEMBL26925 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
2.57
ALogP
8
HBA
3
HBD
120.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of GST-tagged human full-length CHK1 expressed in Sf9 cells | 18602198 |
| L1210 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ... | 11882002 |
| HT-29 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell l... | 11882002 |
| A549 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity in vitro against A549 (human non-small lung carcinoma... | 11882002 |
| K562 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity in vitro against K-562 (human leukemia) cell line. | 11882002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11882002 | 10.1021/jm011045t | L1210 | 2 |
| 18602198 | 10.1016/j.ejmech.2008.05.023 | Serine/threonine-protein kinase Chk1 | 2 |
| 11882002 | 10.1021/jm011045t | HT-29 | 1 |
| 11882002 | 10.1021/jm011045t | A549 | 1 |
| 11882002 | 10.1021/jm011045t | K562 | 1 |
| 18602198 | 10.1016/j.ejmech.2008.05.023 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine