Compound Detail
CHEMBL4582850
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CN1CCN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4582850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHAHGNRTKLEAKF-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
2.57
ALogP
10
HBA
3
HBD
141.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| OCI-AML-3 CHEMBL4296479 | IC50 | 7.45 | 7.45 | 35.3 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.21 | 7.21 | 62.2 | 1 |
| Raji CHEMBL614628 | IC50 | 7.15 | 7.15 | 70.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.08 | 7.08 | 83.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 3.4 | nM | 8.47 | Inhibition of recombinant N-terminal FLAG-tagged human mTOR (1362 to end residue... | 30629434 |
| MV4-11 | IC50 | = | 7.01 | nM | 8.15 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay | 30629434 |
| OCI-AML2 | IC50 | = | 8.55 | nM | 8.07 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 30629434 |
| OCI-AML-3 | IC50 | = | 35.33 | nM | 7.45 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 30629434 |
| MM1.S | IC50 | = | 62.2 | nM | 7.21 | Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay | 30629434 |
| Raji | IC50 | = | 70.4 | nM | 7.15 | Antiproliferative activity against human Raji cells after 72 hrs by MTT assay | 30629434 |
| HCT-116 | IC50 | = | 83.5 | nM | 7.08 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30629434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30629434 | 10.1021/acs.jmedchem.8b01825 | PI3-kinase p110-alpha/p85-alpha | 2 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | OCI-AML-3 | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | OCI-AML2 | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | MV4-11 | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | Raji | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | MM1.S | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | HCT-116 | 1 |
| 30629434 | 10.1021/acs.jmedchem.8b01825 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine