Compound Detail
CHEMBL3958682
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CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1
Basic Information
| ChEMBL ID | CHEMBL3958682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIARIXNNMVEXGS-HDICACEKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.77
ALogP
8
HBA
0
HBD
74.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.12 | 9.12 | 0.8 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.56 | 5.56 | 2730.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 0.765 | nM | 9.12 | Cellular Assay: Assay a) HT29 cells (ECACC #85061109) were seeded into 384 well ... | - |
| Serine-protein kinase ATM | IC50 | = | 0.76 | nM | 9.12 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 2730.0 | nM | 5.56 | Cellular Assay: Assay c) BT474 cells (human breast ductal carcinoma, ATCC HTB-20... | - |
| Serine/threonine-protein kinase mTOR | IC50 | = | 3780.0 | nM | 5.42 | Cellular Assay: Assay d) MDA-MB-468 cells (human breast adenocarcinoma ##ATCC HT... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | No relevant target | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Hepatocyte | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | ADMET | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine-protein kinase ATM | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine/threonine-protein kinase ATR | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine