Compound Detail
CHEMBL3330236
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Basic Information
| ChEMBL ID | CHEMBL3330236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRBNLCLXWRXFJX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
3.30
ALogP
5
HBA
4
HBD
85.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.7 | 6.7 | 201.9 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 6.09 | 6.09 | 814.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.54 | nM | 8.12 | Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay | 25042558 |
| Aurora kinase A | IC50 | = | 201.86 | nM | 6.7 | Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM... | 25042558 |
| CDK2/Cyclin A2 | IC50 | = | 255.99 | nM | 6.59 | Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay | 25042558 |
| Protein kinase C (PKC) | IC50 | = | 814.06 | nM | 6.09 | Inhibition of PKC (unknown origin) by Z'-LYTETM kinase assay | 25042558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25042558 | 10.1016/j.bmc.2014.06.044 | Unchecked | 3 |
| 25042558 | 10.1016/j.bmc.2014.06.044 | Serine/threonine-protein kinase Chk1 | 1 |
| 25042558 | 10.1016/j.bmc.2014.06.044 | CDK2/Cyclin A2 | 1 |
| 25042558 | 10.1016/j.bmc.2014.06.044 | Aurora kinase A | 1 |
| 25042558 | 10.1016/j.bmc.2014.06.044 | Protein kinase C (PKC) | 1 |
Data from ChEMBL 36 via Core Engine