Compound Detail
CHEMBL5196874
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CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL5196874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKRUMZCAPLOLQM-JOMNVXSOSA-N |
5
Targets
5
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
4.43
ALogP
8
HBA
4
HBD
128.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.77
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MOLM-13 CHEMBL3706572 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| SK-N-MC CHEMBL614163 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| SU-DHL-5 CHEMBL4523561 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34666.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 5800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 35000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5850.0 | ng.hr.mL-1 | Mus musculus |
| CL | 9.54 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 56.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 162926.97 | nM | Mus musculus |
| Cmax | 36801.49 | nM | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 1.56 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| T1/2 | 0.9533 | hr | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
| Tmax | - | - | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
| Vd | 1.29 | L.kg-1 | Mus musculus |
| Vd | - | - | Mus musculus |
| Vd | 1.18 | L.kg-1 | Mus musculus |
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 | = | 2.1 | nM | 8.68 | Inhibition of human DOT1L by hotspot PMT activity assay | 35302777 |
| MV4-11 | EC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MV4-11 cells assessed as reduction of cell viability ... | 35302777 |
| MOLM-13 | EC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human MOLM-13 cells assessed as reduction of cell viability... | 35302777 |
| SK-N-MC | EC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human SK-N-MC cells assessed as reduction of cell viability... | 35302777 |
| SU-DHL-5 | EC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human SU-DHL-5 cells assessed as reduction of cell viabilit... | 35302777 |
Literature References
Data from ChEMBL 36 via Core Engine