Compound Detail
CHEMBL2153703
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C=CCN(CC1CCc2nc(N)nc(N)c2N1CC=C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2153703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYTSGRLKDGDPGP-IJHRGXPZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
1.69
ALogP
9
HBA
5
HBD
188.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.17 | 5.17 | 6722.0 | 1 |
| Methionine synthase CHEMBL2150844 | IC50 | 4.8 | 4.8 | 15870.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.3 | 4.3 | 50240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 6722.0 | nM | 5.17 | Antiproliferative activity against human KB cells after 48 hrs | 23124219 |
| Methionine synthase | IC50 | = | 15870.0 | nM | 4.8 | Inhibition of methionine synthase in human HL60 cells using L-homocysteine as su... | 23124219 |
| SK-OV-3 | IC50 | = | 50240.0 | nM | 4.3 | Antiproliferative activity against human SKOV3 cells after 48 hrs | 23124219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23124219 | 10.1016/j.ejmech.2012.09.027 | SK-OV-3 | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | Methionine synthase | 1 |
| 23124219 | 10.1016/j.ejmech.2012.09.027 | KB | 1 |
Data from ChEMBL 36 via Core Engine