Compound Detail
CHEMBL4539943
BAY-694 Enter ChEMBL ID:
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O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4539943 |
| Name | BAY-694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGBAPSHWPBXEKN-QFZRFWILSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.60
ALogP
8
HBA
1
HBD
120.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 7.1 | 7.1 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 80.0 | nM | 7.1 | Biochemical assay (MMP12) | - |
| Macrophage metalloelastase | IC50 | = | 80.0 | nM | 7.1 | Affinity Biochemical interaction (Biochemical assay (inhibition of human macroph... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507264 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507264 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507264 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4507264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507264 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507264 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507264 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507264 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507264 | Ribosomal protein S6 kinase alpha-1 | 2 |
| - | 10.6019/CHEMBL4507264 | Ribosomal protein S6 kinase alpha-5 | 2 |
| - | 10.6019/CHEMBL4507264 | Ribosomal protein S6 kinase alpha-3 | 2 |
| - | 10.6019/CHEMBL4507264 | Ribosomal protein S6 kinase alpha-4 | 2 |
| - | 10.6019/CHEMBL4507264 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
Data from ChEMBL 36 via Core Engine