Compound Detail
CHEMBL5613652
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CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1(O)CCN(c2ncnc3[nH]cc(Br)c23)C1
Basic Information
| ChEMBL ID | CHEMBL5613652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPQOFFUEEYVPSP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
4.88
ALogP
6
HBA
4
HBD
109.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.45 | 4.395 | 35190.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 35190.0 | nM | 4.45 | Antiproliferative activity against human NCI-H460 cells harboring wildtype DOT1L... | 39255403 |
| NCI-H460 | IC50 | = | 45310.0 | nM | 4.34 | Antiproliferative activity against human NCI-H460 cells harboring DOT1L R231Q mu... | 39255403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39255403 | 10.1021/acs.jmedchem.4c01096 | NCI-H460 | 2 |
Data from ChEMBL 36 via Core Engine