Compound Detail
CHEMBL576757
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COc1ccc(C2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL576757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHLILKLQZWUAQZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
2.56
ALogP
8
HBA
2
HBD
120.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.47 | 4.47 | 33700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.31 | 4.31 | 48500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.28 | 4.28 | 52400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynure... | 23218716 |
| PC-3 | IC50 | = | 33700.0 | nM | 4.47 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19897281 |
| NON-PROTEIN TARGET | IC50 | = | 48500.0 | nM | 4.31 | Cytotoxicity against human U373 cells after 72 hrs by MTT assay | 19897281 |
| A549 | IC50 | = | 52400.0 | nM | 4.28 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19897281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23218716 | 10.1016/j.bmcl.2012.11.036 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 19897281 | 10.1016/j.ejmech.2009.10.019 | NON-PROTEIN TARGET | 1 |
| 19897281 | 10.1016/j.ejmech.2009.10.019 | A549 | 1 |
| 19897281 | 10.1016/j.ejmech.2009.10.019 | PC-3 | 1 |
| 23218716 | 10.1016/j.bmcl.2012.11.036 | Tryptophan 2,3-dioxygenase | 1 |
| 23218716 | 10.1016/j.bmcl.2012.11.036 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine