Compound Detail
CHEMBL3359091
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COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3359091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNHGVYGMFAREOF-UHFFFAOYSA-N |
6
Targets
14
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.32
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 14 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.8 | 6.3667 | 160.0 | 3 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.14 | 5.9667 | 720.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.28 | 5.28 | 5300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine