Compound Detail
CHEMBL5573310
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
Basic Information
| ChEMBL ID | CHEMBL5573310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DORFHNBANBXCGZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
854.0
MW (Da)
3.82
ALogP
15
HBA
3
HBD
211.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CDK9/cyclin T1 (unknown origin) | 38564299 |
| Unchecked | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human recombinant CDK2/CYCA | 38564299 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 398.0 | nM | 6.4 | Inhibition of CDK7/CycH/MAT1 (unknown origin) | 38564299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38564299 | 10.1021/acs.jmedchem.4c00312 | CDK9/cyclin T1 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Unchecked | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | CDK7/Cyclin H/MNAT1 | 1 |
Data from ChEMBL 36 via Core Engine