Compound Detail
CHEMBL4591248
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL4591248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRKSTGPKAQGBDD-GGPTZFPQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
-0.62
ALogP
11
HBA
6
HBD
225.7
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase CHEMBL2346486 | Ki | 9.3 | 9.3 | 0.5 | 2 |
| Thiopurine S-methyltransferase CHEMBL2500 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Indolethylamine N-methyltransferase CHEMBL2131 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide N-methyltransferase | Ki | = | 0.5 | nM | 9.3 | Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherich... | 31589440 |
| Nicotinamide N-methyltransferase | Ki | = | 0.5012 | nM | 9.3 | Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherich... | 31589440 |
| Thiopurine S-methyltransferase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human TPMT expressed in Escherichia coli assessed as reduction in ... | 31589440 |
| Indolethylamine N-methyltransferase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of wild type human INMT expressed in Escherichia coli using tryptamin... | 31589440 |
| DNA (cytosine-5)-methyltransferase 3A | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human DNMT3a expressed in insect sf9 cells assessed as reduction i... | 31589440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Nicotinamide N-methyltransferase | 5 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Thiopurine S-methyltransferase | 3 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Indolethylamine N-methyltransferase | 3 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Catechol O-methyltransferase | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Phenylethanolamine N-methyltransferase | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Guanidinoacetate N-methyltransferase | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Glycine N-methyltransferase | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histamine N-methyltransferase | 2 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | ADMET | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | U2OS | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histone-lysine N-methyltransferase SETDB1 | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Histone-lysine N-methyltransferase ASH1L | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | Protein arginine N-methyltransferase 1 | 1 |
| 31589440 | 10.1021/acs.jmedchem.9b01238 | DNA (cytosine-5)-methyltransferase 3A | 1 |
Data from ChEMBL 36 via Core Engine