Compound Detail
CHEMBL3128285
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Basic Information
| ChEMBL ID | CHEMBL3128285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONHZIGOJOUPDJF-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
1.91
ALogP
8
HBA
1
HBD
87.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.35 | 4000.0 | 2 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.22 | 5.22 | 6000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Growth inhibition of human SKBR3 cells after 72 hrs by Alamar Blue assay | 24548207 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Hsp70 in human SKBR3 cells assessed as HER2 protein degradation by... | 24548207 |
| SK-BR-3 | IC50 | = | 5000.0 | nM | 5.3 | Induction of apoptosis in human SKBR3 cells assessed as PARP cleavage by Western... | 24548207 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Hsp70 in human SKBR3 cells assessed as RAF1 protein degradation by... | 24548207 |
| MOLM-13 | IC50 | = | 6000.0 | nM | 5.22 | Induction of apoptosis in human MOLM13 assessed as caspase 3/7 activation using ... | 24548207 |
| MOLM-13 | IC50 | = | 6000.0 | nM | 5.22 | Induction of apoptosis in human MOLM13 cells assessed as caspase 3/7 activation ... | 24548239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24548207 | 10.1021/jm401551n | Unchecked | 2 |
| 24548239 | 10.1021/jm401552y | Unchecked | 2 |
| 24548207 | 10.1021/jm401551n | Heat shock protein HSP 90-beta | 1 |
| 24548207 | 10.1021/jm401551n | NON-PROTEIN TARGET | 1 |
| 24548207 | 10.1021/jm401551n | SK-BR-3 | 1 |
| 24548207 | 10.1021/jm401551n | MOLM-13 | 1 |
| 24548207 | 10.1021/jm401551n | Kasumi 1 | 1 |
| 24548239 | 10.1021/jm401552y | MOLM-13 | 1 |
| 24548239 | 10.1021/jm401552y | SK-BR-3 | 1 |
| 24548239 | 10.1021/jm401552y | NON-PROTEIN TARGET | 1 |
| 24548239 | 10.1021/jm401552y | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine