Compound Detail
CHEMBL2443134
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CN1CCC(N2CCC(NC(=O)c3cc(-c4c(O)cc(O)cc4Oc4ccc([N+](=O)[O-])cc4)on3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2443134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTNWQBRXMASWOU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
3.74
ALogP
10
HBA
3
HBD
154.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 368.0 | nM | 6.43 | Antiproliferative activity against human A2780 cells assessed as cell viability ... | 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