Compound Detail
CHEMBL4098075
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COC(=O)[C@H](NC(=O)c1cnc(N2CCC(CNC(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4098075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATLWUOUHJTXRDA-PGUFJCEWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
769.9
MW (Da)
4.74
ALogP
13
HBA
4
HBD
192.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H3122 CHEMBL4296475 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H3122 | IC50 | = | 278.0 | nM | 6.56 | Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB ass... | 27688186 |
| Heat shock protein HSP 90-alpha | IC50 | = | 407.0 | nM | 6.39 | Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombi... | 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