Compound Detail
CHEMBL4068951
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COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnc(N2CCN(C(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL4068951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJSAZZSDVHLKCN-UUWRZZSWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
4.64
ALogP
13
HBA
3
HBD
183.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H3122 CHEMBL4296475 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H3122 | IC50 | = | 164.0 | nM | 6.79 | Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB ass... | 27688186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27688186 | 10.1016/j.ejmech.2016.09.043 | Heat shock protein HSP 90-alpha | 1 |
| 27688186 | 10.1016/j.ejmech.2016.09.043 | NCI-H3122 | 1 |
Data from ChEMBL 36 via Core Engine