Compound Detail
CHEMBL4789678
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Cl.O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4789678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZADKZNVAJGEFLC-ZMBIFBSDSA-N |
| Parent Compound | CHEMBL3414622 |
| Active Moiety | CHEMBL3414622 |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
3.00
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.89
Kd 2 meas. best 8.38
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SETD7 CHEMBL5523 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone-lysine N-methyltransferase SETD7 CHEMBL5523 | Kd | 8.38 | 8.065 | 4.2 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Promotilin CHEMBL5214853 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase SETD7 | IC50 | = | 2.0 | nM | 8.7 | Affinity Biochemical interaction (Scintillation proximity assay (SPA) ) EUB00001... | - |
| Histone-lysine N-methyltransferase SETD7 | Kd | = | 4.2 | nM | 8.38 | Selectivity interaction (SPR measurement) EUB0000196bCl SETD7 | - |
| Histone-lysine N-methyltransferase SETD7 | Kd | = | 18.0 | nM | 7.75 | Selectivity interaction (ITC) EUB0000196bCl SETD7 | - |
| Adenosine receptor A2b | Ki | = | 1300.0 | nM | 5.89 | Selectivity interaction (Enzyme panel (ion channels, GPCRs, other targets)) EUB0... | - |
| Kappa-type opioid receptor | Ki | = | 3800.0 | nM | 5.42 | Selectivity interaction (Enzyme panel (ion channels, GPCRs, other targets)) EUB0... | - |
| Promotilin | Ki | = | 7200.0 | nM | 5.14 | Selectivity interaction (Enzyme panel (ion channels, GPCRs, other targets)) EUB0... | - |
| Bombesin receptor subtype-3 | Ki | = | 8100.0 | nM | 5.09 | Selectivity interaction (Enzyme panel (ion channels, GPCRs, other targets)) EUB0... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 5 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| - | 10.6019/CHEMBL5212743 | Histone-lysine N-methyltransferase SETD7 | 2 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5210121 | Histone-lysine N-methyltransferase SETD7 | 1 |
| - | 10.6019/CHEMBL5210307 | Histone-lysine N-methyltransferase SETD7 | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5212743 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| - | 10.6019/CHEMBL5212743 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine