Compound Detail
CHEMBL3973367
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Basic Information
| ChEMBL ID | CHEMBL3973367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRMXIRZGNIFUDY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
4.53
ALogP
7
HBA
1
HBD
100.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.7 | 8.61 | 2.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 2.0 | nM | 8.7 | CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... | - |
| A2780 | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 34264057 |
| Cyclin-dependent kinase 2 | IC50 | = | 73.0 | nM | 7.14 | CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34264057 | 10.1021/acs.jmedchem.1c01000 | Unchecked | 2 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | ADMET | 2 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | No relevant target | 1 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine