Compound Detail
CHEMBL1091977
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
Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
Basic Information
| ChEMBL ID | CHEMBL1091977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONCWMCNSCPKGPD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.95
ALogP
10
HBA
1
HBD
124.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.17
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 433.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 4.0 | nM | 8.4 | Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphor... | 20346656 |
| NON-PROTEIN TARGET | EC50 | = | 68.0 | nM | 7.17 | Antiproliferative activity against human MCF7.1 cells after 3 days by celltiter-... | 20346656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Rattus norvegicus | 3 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Serine/threonine-protein kinase mTOR | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | NON-PROTEIN TARGET | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Liver microsomes | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | Plasma | 1 |
| 20346656 | 10.1016/j.bmcl.2010.03.046 | No relevant target | 1 |
| 22946614 | 10.1021/jm300867c | ADMET | 1 |
Data from ChEMBL 36 via Core Engine