Compound Detail
CHEMBL4529030
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COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4529030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWCLWXCPCKHWNL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.86
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.39 | 6.39 | 409.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of SAM production in human HCT-116 cells isogenic cell model measured... | 33829783 |
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cell... | 33829783 |
| HCT-116 | IC50 | = | 409.0 | nM | 6.39 | Antiproliferative activity against MATP-null human HCT-116 cells isogenic cell m... | 33829783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33829783 | 10.1021/acs.jmedchem.0c01895 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | HCT-116 | 1 |
| 33829783 | 10.1021/acs.jmedchem.0c01895 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine