Compound Detail
CHEMBL4793497
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Basic Information
| ChEMBL ID | CHEMBL4793497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGRBYBMJRWTFTG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
5.12
ALogP
6
HBA
3
HBD
94.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.74 | 6.74 | 184.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 4.98 | 4.98 | 10504.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed ... | 32870008 |
| A2780 | IC50 | = | 184.0 | nM | 6.74 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 34264057 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 10504.0 | nM | 4.98 | Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in... | 32870008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34264057 | 10.1021/acs.jmedchem.1c01000 | ADMET | 6 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | Unchecked | 2 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | CDK9/cyclin T1 | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | No relevant target | 1 |
| 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