Compound Detail
CHEMBL4641852
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CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(SCC)n1
Basic Information
| ChEMBL ID | CHEMBL4641852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJPZDCRDRIFTJI-LXANVCGNSA-N |
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
6.85
ALogP
9
HBA
1
HBD
91.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1400.0 | ng.hr.mL-1 | Mus musculus |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| F | 24.0 | % | Mus musculus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31810890 | 10.1016/j.bmc.2019.115213 | ADMET | 6 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Mycobacterium tuberculosis | 3 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Vero | 1 |
Data from ChEMBL 36 via Core Engine