Compound Detail
CHEMBL3640116
BI-1942 Enter ChEMBL ID:
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CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
Basic Information
| ChEMBL ID | CHEMBL3640116 |
| Name | BI-1942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCJVXTDIDUMIRR-QGZVFWFLSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.14
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.95
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymase CHEMBL4068 | IC50 | 9.4 | 8.5 | 0.4 | 3 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.95 | 5.95 | 1122.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.32 | 5.315 | 4786.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymase | IC50 | = | 0.4 | nM | 9.4 | In Vitro Assay: In vitro inhibition assay of Chymase. | - |
| Chymase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of CMA1 | - |
| Chymase | IC50 | = | 198.0 | nM | 6.7 | Angiotensin II formation by CMA1 in human plasma | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1130.61 | nM | 5.95 | GPCRScan assay: inhibition of 5-HT1D | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1122.02 | nM | 5.95 | GPCRScan assay: inhibition of 5-HT1D | - |
| Kappa-type opioid receptor | Ki | = | 4786.3 | nM | 5.32 | GPCRScan assay: inhibition of KOR | - |
| Kappa-type opioid receptor | Ki | = | 4948.48 | nM | 5.31 | GPCRScan assay: inhibition of KOR | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 22 |
| - | 10.6019/CHEMBL5303304 | U2OS | 16 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4800723 | Kappa-type opioid receptor | 4 |
| - | 10.6019/CHEMBL4800723 | GABA-A receptor; anion channel | 3 |
| - | 10.6019/CHEMBL4800723 | 5-hydroxytryptamine receptor 1D | 3 |
| - | 10.6019/CHEMBL4800723 | Unchecked | 3 |
| - | 10.6019/CHEMBL4800723 | Chymase | 3 |
| - | 10.6019/CHEMBL4800723 | 5-hydroxytryptamine receptor 2B | 2 |
| - | 10.6019/CHEMBL4800723 | Angiotensin-converting enzyme | 2 |
| - | 10.6019/CHEMBL4800723 | Sodium-dependent dopamine transporter | 2 |
| - | 10.6019/CHEMBL4800723 | Alpha-1A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4800723 | Delta-type opioid receptor | 2 |
| - | 10.6019/CHEMBL4800723 | Muscarinic acetylcholine receptor M1 | 2 |
| - | 10.6019/CHEMBL4800723 | Beta-1 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4800723 | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine