Compound Detail
CHEMBL2443131
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O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
Basic Information
| ChEMBL ID | CHEMBL2443131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMPHTKUOROGNR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
4.98
ALogP
9
HBA
3
HBD
151.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Kd 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 9.52 | 9.52 | 0.3 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 0.3 | nM | 9.52 | Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of f... | - |
| A2780 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human A2780 cells assessed as cell viability ... | 24100158 |
| Heat shock protein HSP90 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Hsp90 in human BT474 cells assessed as degradation of Her2 protein... | 24100158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24100158 | 10.1016/j.bmc.2013.09.018 | Heat shock protein HSP90 | 2 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | No relevant target | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine