Compound Detail
CHEMBL4238656
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Basic Information
| ChEMBL ID | CHEMBL4238656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZLWBRXUDBZZHQ-HNNXBMFYSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.72
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 787.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 28.6 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 539.61 | nM | Canis lupus familiaris |
| MRT | 3.1 | hr | Canis lupus familiaris |
| T1/2 | 0.35 | hr | Homo sapiens |
| T1/2 | 4.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 2.0 | nM | 8.7 | Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measur... | 29945756 |
| U-87 MG | IC50 | = | 3.2 | nM | 8.49 | Antiproliferative activity against human U87MG cells assessed as reduction in ce... | 29945756 |
| MCF7 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 29945756 |
| SK-OV-3 | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human SKOV3 cells assessed as reduction in ce... | 29945756 |
| PC-3 | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 29945756 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 400.0 | nM | 6.4 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 29945756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29945756 | 10.1016/j.bmc.2018.06.025 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 7 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | U-87 MG | 5 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | Canis familiaris | 4 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | Serine/threonine-protein kinase mTOR | 2 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | SK-OV-3 | 2 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | ADMET | 2 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | MCF7 | 1 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | PC-3 | 1 |
| 29945756 | 10.1016/j.bmc.2018.06.025 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine