Compound Detail
CHEMBL4740377
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CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4740377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOPWFQHOLWJJQZ-ZXGUBIASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.51
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | IC50 | = | 33.0 | nM | 7.48 | Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluore... | 33428418 |
| Heat shock protein HSP 90-alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluor... | 33428418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33428418 | 10.1021/acs.jmedchem.0c01700 | Heat shock protein HSP 90-beta | 5 |
| 33428418 | 10.1021/acs.jmedchem.0c01700 | Heat shock protein HSP 90-alpha | 2 |
| 33428418 | 10.1021/acs.jmedchem.0c01700 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 33428418 | 10.1021/acs.jmedchem.0c01700 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine