Compound Detail
CHEMBL198573
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COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
Basic Information
| ChEMBL ID | CHEMBL198573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWHCAXNVPCSJIE-ZEELXFFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
2.05
ALogP
10
HBA
6
HBD
205.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dynamin-1 CHEMBL4958 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dynamin-1 | IC50 | = | 8000.0 | nM | 5.1 | Inhibitory activity against dynamin1 GTPase expressed in sheep brain | 16302817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302817 | 10.1021/jm040208l | Dynamin-1 | 1 |
Data from ChEMBL 36 via Core Engine