Compound Detail
CHEMBL5180749
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O=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1Oc1cc(=O)oc2c1ccc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL5180749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYXUVUCANMZUNG-ZUKKLESISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
692.6
MW (Da)
7.77
ALogP
7
HBA
2
HBD
109.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 98.0 | nM | 7.01 | Inhibition of Tag1-PD1/Tag2-PD2 interaction pre mixed with anti-Tagl-Eu 3 and an... | 34954618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34954618 | 10.1016/j.bmc.2021.116579 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine