Compound Detail
CHEMBL4535681
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O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N4CCOCC4)cc3)nc21)NO
Basic Information
| ChEMBL ID | CHEMBL4535681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGDKQWIIFCCLAK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
2.65
ALogP
10
HBA
3
HBD
147.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Raji CHEMBL614628 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.56 | 7.56 | 27.8 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| OCI-AML-3 CHEMBL4296479 | IC50 | 7.52 | 7.52 | 30.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.0 | 7.0 | 100.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 12.64 | nM | 7.9 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay | 30629434 |
| Raji | IC50 | = | 14.6 | nM | 7.84 | Antiproliferative activity against human Raji cells after 72 hrs by MTT assay | 30629434 |
| MM1.S | IC50 | = | 27.8 | nM | 7.56 | Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay | 30629434 |
| OCI-AML2 | IC50 | = | 28.96 | nM | 7.54 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 30629434 |
| OCI-AML-3 | IC50 | = | 30.11 | nM | 7.52 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 30629434 |
| HCT-116 | IC50 | = | 100.1 | nM | 7.0 | 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 | 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