Compound Detail
CHEMBL5220112
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O=C(NCc1cn(CCNc2nonc2/C(=N/O)Nc2cc(Br)cc(C(F)(F)F)c2)nn1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL5220112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODOGUQCEMCHQNN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.3
MW (Da)
3.13
ALogP
11
HBA
4
HBD
168.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | EC50 | 5.44 | 5.44 | 3629.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | EC50 | = | 3629.0 | nM | 5.44 | Antiproliferative activity against human HeLa cells | 35952367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Indoleamine 2,3-dioxygenase 2 | 3 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35952367 | 10.1021/acs.jmedchem.2c00263 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine