Compound Detail
CHEMBL5613348
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CC(C)(C)c1ccc(NC(=O)NCCCN(CCCN2CCOCC2)CC2(O)CCN(c3nc(Cl)nc4sccc34)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5613348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDZQLMZUARSBAG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
14
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.3
MW (Da)
4.82
ALogP
9
HBA
3
HBD
106.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.54 | 5.12 | 2850.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5978.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6198.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5285.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5713.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 55.18 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3.004 | ug.mL-1 | Rattus norvegicus |
| Cmax | 2.567 | ug.mL-1 | Rattus norvegicus |
| F | 92.2 | % | Rattus norvegicus |
| MRT | 4.41 | hr | Rattus norvegicus |
| MRT | 5.42 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 6.06 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 2850.0 | nM | 5.54 | Antiproliferative activity against human NCI-H460 cells harboring DOT1L R231Q mu... | 39255403 |
| NCI-H460 | IC50 | = | 19970.0 | nM | 4.7 | Antiproliferative activity against human NCI-H460 cells harboring wildtype DOT1L... | 39255403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39255403 | 10.1021/acs.jmedchem.4c01096 | NCI-H460 | 22 |
| 39255403 | 10.1021/acs.jmedchem.4c01096 | ADMET | 22 |
| 39255403 | 10.1021/acs.jmedchem.4c01096 | Unchecked | 16 |
| 39255403 | 10.1021/acs.jmedchem.4c01096 | Dual specificity mitogen-activated protein kinase kinase; MEK1/2 | 2 |
Data from ChEMBL 36 via Core Engine