Compound Detail
CHEMBL412131
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Cc1c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c(O)c2ccccc2c1O
Basic Information
| ChEMBL ID | CHEMBL412131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AELCICNFWFTRPE-KBPBESRZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
0.53
ALogP
8
HBA
7
HBD
199.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of purified human recombinant IDO | 18318466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18318466 | 10.1021/jm7014155 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine