Compound Detail
CHEMBL3235351
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CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL3235351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRFHTXGPVLSYHB-HNNXBMFYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.81
ALogP
5
HBA
2
HBD
86.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.44
IC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Ki | = | 36.0 | nM | 7.44 | Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) a... | 24673104 |
| Heat shock protein HSP 90-beta | Ki | = | 40.0 | nM | 7.4 | Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) af... | 24673104 |
| Heat shock protein HSP 90-beta | IC50 | = | 530.0 | nM | 6.28 | Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed a... | 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 | Unchecked | 1 |
| 24673104 | 10.1021/jm500042s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine