Compound Detail
CHEMBL5189398
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)OCc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5189398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEJDOSIBOAAJQU-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.72
ALogP
6
HBA
2
HBD
79.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.58 | 7.58 | 26.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 26.4 | nM | 7.58 | 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