Compound Detail
CHEMBL3884212
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COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3884212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADXWUOCLGQOCFF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
4.83
ALogP
6
HBA
2
HBD
87.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluoresce... | 27598236 |
| WD repeat-containing protein 5 | IC50 | = | 70.0 | nM | 7.16 | Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 ... | 34225179 |
| MV4-11 | IC50 | = | 10400.0 | nM | 4.98 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... | 34225179 |
| MOLM-13 | IC50 | = | 14800.0 | nM | 4.83 | Antiproliferative activity against human MOLM-13 cells harboring MLL-AF9 fusion ... | 34225179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27598236 | 10.1016/j.ejmech.2016.08.036 | WD repeat-containing protein 5 | 1 |
| 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