Compound Detail
CHEMBL395752
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C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1
Basic Information
| ChEMBL ID | CHEMBL395752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEDLHZCDTXWLOC-SGNKCFNYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
5.01
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | Ki | = | 19.95 | nM | 7.7 | Inhibition of Chk1 | 19385614 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation | 17287122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17287122 | 10.1016/j.bmc.2007.01.012 | Serine/threonine-protein kinase Chk1 | 1 |
| 19385614 | 10.1021/jm801444x | Serine/threonine-protein kinase Chk1 | 1 |
Data from ChEMBL 36 via Core Engine