Compound Detail
CHEMBL4446126
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COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1
Basic Information
| ChEMBL ID | CHEMBL4446126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJIMSJUUARCROQ-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
661.1
MW (Da)
4.01
ALogP
13
HBA
3
HBD
152.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 0.11 | nM | 9.96 | Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinyla... | 31857842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31857842 | 10.1021/acsmedchemlett.9b00452 | ADMET | 3 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Unchecked | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | MV4-11 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Mus musculus | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | N-lysine methyltransferase SMYD2 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase SETD7 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | N-lysine methyltransferase KMT5A | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | MLL1/ASH2L/RBBP5/WDR5 complex | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase SUV39H2 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase SETD2 | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase NSD3 | 1 |
Data from ChEMBL 36 via Core Engine