Compound Detail
CHEMBL4742789
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Basic Information
| ChEMBL ID | CHEMBL4742789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIZCGYPBEMJYPU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
2.97
ALogP
7
HBA
1
HBD
94.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| HeLa CHEMBL399 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.79 | 5.79 | 1608.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using bi... | 32866383 |
| CDK9/cyclin T1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed ... | 32870008 |
| HeLa | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human HeLa cells incubated for 96 hrs by crys... | 32870008 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 1608.0 | nM | 5.79 | Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using bi... | 32866383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34264057 | 10.1021/acs.jmedchem.1c01000 | Unchecked | 3 |
| 32866383 | 10.1021/acs.jmedchem.0c00744 | CDK9/cyclin T1 | 1 |
| 32866383 | 10.1021/acs.jmedchem.0c00744 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 32866383 | 10.1021/acs.jmedchem.0c00744 | No relevant target | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | CDK9/cyclin T1 | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | Unchecked | 1 |
| 32870008 | 10.1021/acs.jmedchem.0c00960 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine