Compound Detail
CHEMBL1098248
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COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1098248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZXCVHXYXYFXQP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
669.8
MW (Da)
4.25
ALogP
11
HBA
2
HBD
139.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
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 |
| LNCaP CHEMBL612518 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Homo sapiens |
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 human mTOR (1360-2549 amino acids) expressed in HEK293 cells | 19894727 |
| LNCaP | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human LNCAP cells after 3 days by MTS assay | 19894727 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 41.0 | nM | 7.39 | Inhibition of PI3Kalpha by DELFIA assay | 19894727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19894727 | 10.1021/jm9013828 | Unchecked | 2 |
| 19894727 | 10.1021/jm9013828 | Cytochrome P450 2D6 | 1 |
| 19894727 | 10.1021/jm9013828 | Cytochrome P450 2C9 | 1 |
| 19894727 | 10.1021/jm9013828 | Cytochrome P450 3A4 | 1 |
| 19894727 | 10.1021/jm9013828 | Serine/threonine-protein kinase mTOR | 1 |
| 19894727 | 10.1021/jm9013828 | LNCaP | 1 |
| 19894727 | 10.1021/jm9013828 | ADMET | 1 |
| 19894727 | 10.1021/jm9013828 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19894727 | 10.1021/jm9013828 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine