Compound Detail
CHEMBL4756720
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COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1C[C@H]2CC[C@@H](C1)N2C
Basic Information
| ChEMBL ID | CHEMBL4756720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCQNQQKHTBVCCY-RBVVOMGSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
2.56
ALogP
9
HBA
2
HBD
116.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.15 | 6.875 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH pep... | 27167172 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-indu... | 27167172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Serine/threonine-protein kinase Chk1 | 2 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Unchecked | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine