Compound Detail
CHEMBL5572432
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COc1ccc(CCNc2ncc3c(n2)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]24C)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL5572432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHSNDPMIRAVXFQ-OHHWHFSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
658.9
MW (Da)
6.43
ALogP
7
HBA
3
HBD
107.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 6.87 | 6.87 | 136.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 136.29 | nM | 6.87 | Inhibition of human ATX in using LPC as substrate by fluorescence based micropla... | 38091892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38091892 | 10.1016/j.ejmech.2023.116029 | Autotaxin | 1 |
Data from ChEMBL 36 via Core Engine