Compound Detail
CHEMBL3235334
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CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
Basic Information
| ChEMBL ID | CHEMBL3235334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHEUYKZRNQMPTL-HNNXBMFYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
2.92
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.46
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Ki | = | 35.0 | nM | 7.46 | Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af... | 24673104 |
| Heat shock protein HSP 90-alpha | Ki | = | 42.0 | nM | 7.38 | Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a... | 24673104 |
| Heat shock protein HSP 90-beta | IC50 | = | 120.0 | nM | 6.92 | Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed a... | 24673104 |
| Endoplasmin | Ki | = | 1100.0 | nM | 5.96 | Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after ... | 24673104 |
| Heat shock protein 75 kDa, mitochondrial | Ki | = | 5000.0 | nM | 5.3 | Displacement of FITC-geldanamycin from recombinant TRAP1 (unknown origin) after ... | 24673104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24673104 | 10.1021/jm500042s | Heat shock protein HSP 90-beta | 2 |
| 24673104 | 10.1021/jm500042s | Heat shock protein HSP 90-alpha | 1 |
| 24673104 | 10.1021/jm500042s | Endoplasmin | 1 |
| 24673104 | 10.1021/jm500042s | Heat shock protein 75 kDa, mitochondrial | 1 |
| 24673104 | 10.1021/jm500042s | Unchecked | 1 |
| 24673104 | 10.1021/jm500042s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine