Compound Detail
CHEMBL601661
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CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL601661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLHHRYZMBGPBJG-UHFFFAOYSA-N |
22
Targets
49
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.47
ALogP
9
HBA
2
HBD
115.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 49 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.72 | 7.8405 | 0.2 | 21 |
| PC3MM2 CHEMBL6066786 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| MDA-MB-361 CHEMBL614129 | IC50 | 7.92 | 6.885 | 12.0 | 4 |
| MG-63 CHEMBL614347 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| A498 CHEMBL614516 | IC50 | 7.0 | 6.52 | 100.0 | 3 |
| A549 CHEMBL392 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NCI-H157 CHEMBL614783 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.93 | 5.93 | 1179.0 | 1 |
| Serine/threonine-protein kinase SMG1 CHEMBL1795195 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.67 | 4.67 | 21620.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.4333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | Fibroblast | 346 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 344 |
| - | 10.6019/CHEMBL4689842 | U2OS | 343 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | MDA-MB-361 | 37 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | mTORC2 | 26 |
| - | 10.6019/CHEMBL5465560 | Tyrosine-protein kinase ABL1 | 20 |
| - | 10.6019/CHEMBL5444388 | Serine/threonine-protein kinase mTOR | 18 |
| - | 10.6019/CHEMBL5465560 | Epidermal growth factor receptor | 16 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5465560 | Mast/stem cell growth factor receptor Kit | 11 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | Unchecked | 11 |
| - | 10.6019/CHEMBL5465560 | Receptor-type tyrosine-protein kinase FLT3 | 10 |
| - | 10.6019/CHEMBL5465560 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | A549 | 10 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | U-87 MG | 8 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | A498 | 8 |
| - | 10.6019/CHEMBL5465560 | Proto-oncogene tyrosine-protein kinase receptor Ret | 7 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | PC3MM2 | 7 |
| 20068177 | 10.1158/0008-5472.can-09-2340 | Serine/threonine-protein kinase mTOR | 7 |
Data from ChEMBL 36 via Core Engine