Compound Detail
CHEMBL2171169
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
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2171169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTLMDZJUGDUTCP-PTGPVQHPSA-N |
6
Targets
25
Activities
4
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
2.25
ALogP
10
HBA
5
HBD
163.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 9 meas. best 8.7
EC50 7 meas. best 8.4
IC50 6 meas. best 8.54
Ki 3 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 9.34 | 9.26 | 0.5 | 3 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Kd | 8.7 | 7.2178 | 2.0 | 9 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 8.54 | 7.7967 | 2.9 | 3 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| MOLM-13 CHEMBL3706572 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 8.4 | 6.88 | 4.0 | 2 |
| THP-1 CHEMBL614245 | EC50 | 8.4 | 6.745 | 4.0 | 2 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.84 | 5.84 | 1452.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.92 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 112.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 8 |
| 22924785 | 10.1021/jm300917h | MV4-11 | 5 |
| 23250418 | 10.1038/ncomms2304 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 5 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 22924785 | 10.1021/jm300917h | Unchecked | 3 |
| 30366254 | 10.1016/j.ejmech.2018.10.041 | Plasmodium falciparum | 2 |
| 23250418 | 10.1038/ncomms2304 | Unchecked | 2 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
| 23795283 | 10.1039/c3md00021d | Liver microsome | 2 |
| 23879463 | 10.1021/jm4007752 | Liver microsome | 1 |
| 23795283 | 10.1039/c3md00021d | MV4-11 | 1 |
| 23795283 | 10.1039/c3md00021d | Histone-arginine methyltransferase CARM1 | 1 |
| 22924785 | 10.1021/jm300917h | NB-4 | 1 |
| 23795283 | 10.1039/c3md00021d | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 23795283 | 10.1039/c3md00021d | Plasma | 1 |
| 22924785 | 10.1021/jm300917h | THP-1 | 1 |
| 23879463 | 10.1021/jm4007752 | MOLM-13 | 1 |
| 23879463 | 10.1021/jm4007752 | THP-1 | 1 |
| 22924785 | 10.1021/jm300917h | Protein arginine N-methyltransferase 1 | 1 |
| 22924785 | 10.1021/jm300917h | Histone-arginine methyltransferase CARM1 | 1 |
Data from ChEMBL 36 via Core Engine