Compound Detail
CHEMBL573014
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COc1ccc(C(O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL573014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEOXXRYUJIISEQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
3.70
ALogP
10
HBA
3
HBD
153.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19897281 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynure... | 23218716 |
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