Compound Detail
CHEMBL4212641
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Basic Information
| ChEMBL ID | CHEMBL4212641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDOPSPOMDXUNGM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
5.43
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (... | 29329658 |
| RPMI-8226 | IC50 | = | 1780.0 | nM | 5.75 | Antiproliferative activity against human RPMI8226 cells assessed as inhibition o... | 29329658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29329658 | 10.1016/j.bmcl.2018.01.002 | CDK9/cyclin T1 | 1 |
| 29329658 | 10.1016/j.bmcl.2018.01.002 | CDK2/Cyclin A2 | 1 |
| 29329658 | 10.1016/j.bmcl.2018.01.002 | CDK7/Cyclin H/MNAT1 | 1 |
| 29329658 | 10.1016/j.bmcl.2018.01.002 | Serine/threonine-protein kinase PLK1 | 1 |
| 29329658 | 10.1016/j.bmcl.2018.01.002 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine