Compound Detail
CHEMBL4845887
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Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4845887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISZJFLIDMRJLNB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
580.1
MW (Da)
5.41
ALogP
6
HBA
3
HBD
99.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | IC50 | = | 6.5 | nM | 8.19 | Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 ... | 34225179 |
| MV4-11 | IC50 | = | 11400.0 | nM | 4.94 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... | 34225179 |
| MOLM-13 | IC50 | = | 12500.0 | nM | 4.9 | Antiproliferative activity against human MOLM-13 cells harboring MLL-AF9 fusion ... | 34225179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34225179 | 10.1016/j.ejmech.2021.113677 | WD repeat-containing protein 5 | 1 |
| 34225179 | 10.1016/j.ejmech.2021.113677 | MV4-11 | 1 |
| 34225179 | 10.1016/j.ejmech.2021.113677 | MOLM-13 | 1 |
| 34225179 | 10.1016/j.ejmech.2021.113677 | HUVEC | 1 |
| 34225179 | 10.1016/j.ejmech.2021.113677 | ADMET | 1 |
| 34225179 | 10.1016/j.ejmech.2021.113677 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine