Compound Detail
CHEMBL3936734
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
CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1
Basic Information
| ChEMBL ID | CHEMBL3936734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWICJHMMZLNUEB-BGYRXZFFSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
3.63
ALogP
8
HBA
0
HBD
74.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.6 | 9.6 | 0.2 | 2 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 50.0 | % | Rattus norvegicus |
| F | 65.0 | % | Canis lupus familiaris |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 0.249 | nM | 9.6 | Cellular Assay: Assay a) HT29 cells (ECACC #85061109) were seeded into 384 well ... | - |
| Serine-protein kinase ATM | IC50 | = | 0.25 | nM | 9.6 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 1170.0 | nM | 5.93 | Cellular Assay: Assay d) MDA-MB-468 cells (human breast adenocarcinoma ##ATCC HT... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1770.0 | nM | 5.75 | Cellular Assay: Assay c) BT474 cells (human breast ductal carcinoma, ATCC HTB-20... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Rattus norvegicus | 4 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Canis familiaris | 4 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | No relevant target | 3 |
| 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