Compound Detail
CHEMBL4243000
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CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4243000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQUZDQQKHRFDRA-DKTXOJPGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
979.2
MW (Da)
-3.21
ALogP
14
HBA
15
HBD
403.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.02
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2008 | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human 2008 cells | 30035541 |
| C13 | IC50 | = | 3550.0 | nM | 5.45 | Cytotoxicity against human C13 cells after 72 hrs | 30035541 |
| IGROV-1 | IC50 | = | 4320.0 | nM | 5.37 | Cytotoxicity against human IGROV1 cells after 72 hrs | 30035541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30035541 | 10.1021/acs.jmedchem.7b01699 | Thymidylate synthase | 2 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | 2008 | 1 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | C13 | 1 |
| 30035541 | 10.1021/acs.jmedchem.7b01699 | IGROV-1 | 1 |
Data from ChEMBL 36 via Core Engine