Compound Detail
CHEMBL4573953
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CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)NCCCCCCN=C=S)cc3)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4573953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMMUQUKOEOPQHB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
4.93
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRR... | 31376566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376566 | 10.1016/j.ejmech.2019.07.038 | CDK9/cyclin T1 | 4 |
| 31376566 | 10.1016/j.ejmech.2019.07.038 | CDK4/Cyclin D3 | 2 |
| 31376566 | 10.1016/j.ejmech.2019.07.038 | CDK6/cyclin D3 | 2 |
| 31376566 | 10.1016/j.ejmech.2019.07.038 | A549 | 2 |
| 31376566 | 10.1016/j.ejmech.2019.07.038 | NCI-H1299 | 2 |
Data from ChEMBL 36 via Core Engine