Compound Detail
CHEMBL4204402
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Basic Information
| ChEMBL ID | CHEMBL4204402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNRMRFAGLGEVBC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
4.15
ALogP
8
HBA
2
HBD
106.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 4.61 | 4.61 | 24680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (... | 29329658 |
| RPMI-8226 | IC50 | = | 24680.0 | nM | 4.61 | 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 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine