Compound Detail
CHEMBL5195787
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CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5195787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOULAWHRFHRZNA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.87
ALogP
7
HBA
2
HBD
82.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 7.1 | nM | 8.15 | Negative allosteric modulation activity against human ATX using FS-3 as substrat... | 35436669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35436669 | 10.1016/j.ejmech.2022.114307 | Autotaxin | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | MCF7 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | MDA-MB-231 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | A549 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | NCI-H1581 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | NCI-H2228 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | Hep 3B2 | 1 |
| 35436669 | 10.1016/j.ejmech.2022.114307 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine