Compound Detail
CHEMBL3668361
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Basic Information
| ChEMBL ID | CHEMBL3668361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHDZLFHFYYIDMB-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.75
ALogP
3
HBA
2
HBD
49.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.0 | 7.86 | 10.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.0 | 7.8667 | 10.0 | 3 |
| NCI-H929 CHEMBL4296391 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 10.0 | nM | 8.0 | LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... | - |
| CDK9/cyclin T1 | IC50 | = | 10.0 | nM | 8.0 | LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured afte... | 34267880 |
| Cyclin-dependent kinase 9 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2... | 34267880 |
| CDK9/cyclin T1 | IC50 | = | 19.0 | nM | 7.72 | LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... | - |
| NCI-H929 | IC50 | = | 39.0 | nM | 7.41 | Antiproliferative activity against human NCI-H929 cells assessed as reduction in... | 34267880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267880 | 10.1021/acsmedchemlett.1c00161 | ADMET | 4 |
| 34267880 | 10.1021/acsmedchemlett.1c00161 | Unchecked | 3 |
| 34267880 | 10.1021/acsmedchemlett.1c00161 | Cyclin-dependent kinase 9 | 2 |
| 34267880 | 10.1021/acsmedchemlett.1c00161 | NCI-H929 | 1 |
Data from ChEMBL 36 via Core Engine