Compound Detail
CHEMBL4537673
BAY-985 Enter ChEMBL ID:
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C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4537673 |
| Name | BAY-985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZRJHVDNTDBTOZ-QGZVFWFLSA-N |
16
Targets
38
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
4.38
ALogP
8
HBA
2
HBD
106.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 30 meas. best 8.7
Ki 6 meas. best 5.95
Kd 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 8.7 | 7.69 | 2.0 | 8 |
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 8.7 | 7.4583 | 2.0 | 6 |
| Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191 | Kd | 8.02 | 8.02 | 9.6 | 1 |
| IKK epsilon/TBK1 CHEMBL3038486 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | Kd | 7.13 | 7.13 | 74.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.91 | 6.91 | 123.0 | 2 |
| Ribosomal protein S6 kinase alpha-6 CHEMBL4924 | IC50 | 6.56 | 6.56 | 276.0 | 2 |
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 6.51 | 6.51 | 310.0 | 3 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948 | IC50 | 6.07 | 6.07 | 847.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.95 | 5.9433 | 1122.0 | 3 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.89 | 5.8833 | 1288.2 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| ACHN CHEMBL614519 | IC50 | 5.14 | 5.14 | 7260.0 | 1 |
| Serine/threonine-protein kinase ULK1 CHEMBL6006 | IC50 | 5.1 | 5.1 | 7930.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.333 | mL.min-1.kg-1 | Homo sapiens |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 66.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 0.79 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507318 | Tyrosine-protein kinase ABL1 | 15 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | ADMET | 15 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507318 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507318 | Receptor-type tyrosine-protein kinase FLT3 | 12 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4507318 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 10 |
| - | 10.6019/CHEMBL4507318 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4507318 | Unchecked | 8 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL5212743 | Serine/threonine-protein kinase 17A | 5 |
| 31859507 | 10.1021/acs.jmedchem.9b01460 | Unchecked | 4 |
| - | 10.6019/CHEMBL4507318 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507318 | Serine/threonine-protein kinase TBK1 | 4 |
| - | 10.6019/CHEMBL4507318 | ALK tyrosine kinase receptor | 3 |
Data from ChEMBL 36 via Core Engine