Compound Detail
CHEMBL4530740
BI 1950 Enter ChEMBL ID:
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C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4530740 |
| Name | BI 1950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZTTUZXIQIRVAB-FZEVHQGJSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
646.5
MW (Da)
5.16
ALogP
7
HBA
2
HBD
133.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Kd 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-L CHEMBL1803 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 7.72 | 3.0 | 4 |
| Integrin alpha-L CHEMBL1803 | Kd | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of staphylococcal enterotoxin B-induced production of IL2 in human wh... | - |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of staphylococcal enterotoxin B-induced production of IL2 in human PB... | - |
| Integrin alpha-L | IC50 | = | 3.0 | nM | 8.52 | Affinity Phenotypic Cellular interaction (ELISA (inhibition of staphylococcal en... | - |
| Integrin alpha-L | Kd | = | 9.0 | nM | 8.05 | ITGAL binding assay | - |
| Integrin alpha-L | Kd | = | 9.0 | nM | 8.05 | Affinity Biochemical interaction (ITGAL binding assay (inhibition of LFA-1 bindi... | - |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of staphylococcal enterotoxin B-induced production of IL2 in human PB... | - |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of staphylococcal enterotoxin B-induced production of IL2 in human wh... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507282 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL4507282 | Voltage-dependent L-type calcium channel subunit alpha-1C | 13 |
| - | 10.6019/CHEMBL4507282 | Unchecked | 13 |
| - | 10.6019/CHEMBL4507282 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507282 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4507282 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507282 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 8 |
| - | 10.6019/CHEMBL4507282 | Sodium channel regulatory subunit beta-1 | 6 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL4507282 | Thromboxane-A synthase | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507282 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507282 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507282 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507282 | Gamma-aminobutyric acid receptor subunit alpha-1 | 3 |
Data from ChEMBL 36 via Core Engine