Compound Detail
CHEMBL2419342
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Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL2419342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOMJYJBQSUKEIE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
859.7
MW (Da)
6.55
ALogP
13
HBA
5
HBD
199.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 8.85 | 8.85 | 1.4 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Kd | 8.23 | 8.23 | 5.9 | 1 |
| Endoplasmin CHEMBL4748 | Kd | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 1.4 | nM | 8.85 | Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization ass... | 23965125 |
| Heat shock protein HSP 90-beta | Kd | = | 1.6 | nM | 8.8 | Binding affinity to recombinant HSP90beta (unknown origin) by fluorescence polar... | 23965125 |
| Heat shock protein 75 kDa, mitochondrial | Kd | = | 5.9 | nM | 8.23 | Binding affinity to recombinant human Trap-1 by fluorescence polarization assay | 23965125 |
| Endoplasmin | Kd | = | 6.6 | nM | 8.18 | Binding affinity to dog Grp94 by fluorescence polarization assay | 23965125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23965125 | 10.1021/jm400619b | Heat shock protein HSP90 | 2 |
| 23965125 | 10.1021/jm400619b | Heat shock protein 75 kDa, mitochondrial | 1 |
| 23965125 | 10.1021/jm400619b | Endoplasmin | 1 |
| 23965125 | 10.1021/jm400619b | Heat shock protein HSP 90-beta | 1 |
| 23965125 | 10.1021/jm400619b | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine