Compound Detail
CHEMBL5190816
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CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5190816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJKTXWSMMWPNTP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
5.66
ALogP
10
HBA
1
HBD
105.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.48 | 7.265 | 33.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of CDK9 (unknown origin) | 35235745 |
| Cyclin-dependent kinase 4 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of CDK4 (unknown origin) | 35235745 |
| Cyclin-dependent kinase 6 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of CDK6 (unknown origin) | 35235745 |
| Bromodomain-containing protein 4 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of N-terminal His-tagged human recombinant BRD4 BD1 (44 to 460 residu... | 35235745 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 89.0 | nM | 7.05 | Inhibition of PI3K-alpha (unknown origin) | 35235745 |
| Bromodomain-containing protein 4 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of N-terminal His-tagged human recombinant BRD4 BD2 (44 to 460 residu... | 35235745 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 89.0 | nM | 7.05 | Inhibition of PI3K-beta (unknown origin) | 35235745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Bromodomain-containing protein 4 | 2 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 9 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 4 | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 6 | 1 |
Data from ChEMBL 36 via Core Engine