Compound Detail
CHEMBL4589249
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Basic Information
| ChEMBL ID | CHEMBL4589249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCUMZWULWOUMD-MUUNZHRXSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
4.35
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.52 | 8.46 | 3.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.52 | 8.37 | 3.0 | 2 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.54 | 7.46 | 29.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 3.0 | nM | 8.52 | Competitive reversible inhibition of recombinant full-length His-tagged human CD... | 31477350 |
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay | 38564299 |
| CDK9/cyclin T1 | IC50 | = | 4.0 | nM | 8.4 | Competitive reversible inhibition of recombinant full-length His-tagged human CD... | 31477350 |
| Cyclin-dependent kinase 9 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of CDK9 (unknown origin) in high presence of high ATP incubated for 2... | 34264057 |
| MOLM-13 | IC50 | = | 29.0 | nM | 7.54 | Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... | 38564299 |
| MOLM-13 | IC50 | = | 42.0 | nM | 7.38 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 34264057 |
| A2780 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 34264057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31477350 | 10.1016/j.bmcl.2019.126637 | CDK9/cyclin T1 | 2 |
| 31477350 | 10.1016/j.bmcl.2019.126637 | Unchecked | 2 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | A2780 | 1 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | MOLM-13 | 1 |
| 34264057 | 10.1021/acs.jmedchem.1c01000 | Cyclin-dependent kinase 9 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Cyclin-dependent kinase 9 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine