Compound Detail
CHEMBL2036522
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COC(=O)c1ncn(CCC2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL2036522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBTCWYOEMSFBFC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
2.31
ALogP
10
HBA
2
HBD
138.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 35000.0 | nM | 4.46 | Cytostatic activity against human CEM/0 after 72 hrs by cell counting | 22555152 |
| Unchecked | IC50 | = | 46000.0 | nM | 4.34 | Cytostatic activity against mouse L1210/0 after 48 hrs by cell counting | 22555152 |
| MIA PaCa-2 | IC50 | = | 47000.0 | nM | 4.33 | Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... | 22555152 |
| WI-38 | IC50 | = | 52000.0 | nM | 4.28 | Antiproliferative activity against human WI38 cells after 72 hrs by MTT assay | 22555152 |
| HeLa | IC50 | = | 81000.0 | nM | 4.09 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 22555152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22555152 | 10.1016/j.bmc.2012.01.054 | Hepatitis C virus | 2 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | Unchecked | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | ADMET | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | WI-38 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | MIA PaCa-2 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | SW-620 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | HepG2 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | MCF7 | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | HeLa | 1 |
| 22555152 | 10.1016/j.bmc.2012.01.054 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine