Compound Detail
CHEMBL4466560
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O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N4CCSCC4)cc3)nc21)NO
Basic Information
| ChEMBL ID | CHEMBL4466560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKWKZKJUEODZLX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
3.37
ALogP
10
HBA
3
HBD
137.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| OCI-AML-3 CHEMBL4296479 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 7.77 | 7.77 | 16.9 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.41 | 7.41 | 39.2 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Raji CHEMBL614628 | IC50 | 6.83 | 6.83 | 147.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 13.87 | nM | 7.86 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay | 30629434 |
| OCI-AML-3 | IC50 | = | 14.98 | nM | 7.82 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 30629434 |
| OCI-AML2 | IC50 | = | 16.95 | nM | 7.77 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 30629434 |
| MM1.S | IC50 | = | 39.2 | nM | 7.41 | Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay | 30629434 |
| HCT-116 | IC50 | = | 68.0 | nM | 7.17 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30629434 |
| Raji | IC50 | = | 147.5 | nM | 6.83 | Antiproliferative activity against human Raji cells after 72 hrs by MTT assay | 30629434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine