Compound Detail
CHEMBL4778213
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Basic Information
| ChEMBL ID | CHEMBL4778213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEICXGLBKRSELJ-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
5.04
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.21
Kd 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 5.51 | 5.51 | 3100.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 5.16 | 5.16 | 7000.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 3100.0 | nM | 5.51 | Binding affinity to HSP90-alpha (unknown origin) expressed in Escherichia coli B... | 33543615 |
| Heat shock protein HSP 90-alpha | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 as... | 33543615 |
| Heat shock protein HSP 90-beta | Kd | = | 7000.0 | nM | 5.16 | Binding affinity to HSP90-beta (unknown origin) expressed in Escherichia coli BL... | 33543615 |
| Heat shock protein HSP 90-beta | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 ass... | 33543615 |
| CNE-2 | IC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity in human CNE-2 cells assessed as reduction in cell viability incuba... | 33543615 |
| HepG2 | IC50 | = | 18100.0 | nM | 4.74 | Cytotoxicity in human HepG2 cells assessed as reduction in cell viability incuba... | 33543615 |
| HeLa | IC50 | = | 22400.0 | nM | 4.65 | Cytotoxicity in human HeLa cells assessed as reduction in cell viability incubat... | 33543615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-alpha | 3 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-beta | 2 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | HepG2 | 1 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | HeLa | 1 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | CNE-2 | 1 |
Data from ChEMBL 36 via Core Engine