Compound Detail
CHEMBL594549
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CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
Basic Information
| ChEMBL ID | CHEMBL594549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDAFZGAXBHQRNG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
3.84
ALogP
10
HBA
2
HBD
132.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.6 | nM | 9.22 | Inhibition of mTOR | 19897362 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PI3Kalpha | 19897362 |
| LNCaP | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against human LNCAP cells | 19897362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Serine/threonine-protein kinase mTOR | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Unchecked | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine