Compound Detail
CHEMBL5575119
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CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1
Basic Information
| ChEMBL ID | CHEMBL5575119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXVJIAIJNAFPES-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
726.0
MW (Da)
5.53
ALogP
9
HBA
2
HBD
107.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.85 | 9.81 | 0.1 | 2 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.38 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.457 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.14 | nM | 9.85 | Inhibition of EZH2 Y641F mutant (unknown origin) preincubated for 15 mins follow... | 38640588 |
| Unchecked | IC50 | = | 0.17 | nM | 9.77 | Inhibition of EZH2 Y641N mutant (unknown origin) preincubated for 15 mins follow... | 38640588 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 0.37 | nM | 9.43 | Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed ... | 38640588 |
| KARPAS-422 | IC50 | = | 9.63 | nM | 8.02 | Antiproliferative activity against human KARPAS-422 cells assessed as inhibition... | 38640588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38640588 | 10.1016/j.bmc.2024.117725 | Unchecked | 2 |
| 38640588 | 10.1016/j.bmc.2024.117725 | ADMET | 2 |
| 38640588 | 10.1016/j.bmc.2024.117725 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 38640588 | 10.1016/j.bmc.2024.117725 | KARPAS-422 | 1 |
Data from ChEMBL 36 via Core Engine