Compound Detail
CHEMBL4741221
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Basic Information
| ChEMBL ID | CHEMBL4741221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBMPGODWJQWUKB-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.41
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.2
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CNE-2 CHEMBL4296409 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.2 | 7.2 | 63.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.54 | 4.2033 | 29100.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CNE-2 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity in human CNE-2 cells assessed as reduction in cell viability incuba... | 33543615 |
| Heat shock protein HSP 90-alpha | Kd | = | 63.0 | nM | 7.2 | Binding affinity to HSP90-alpha (unknown origin) expressed in Escherichia coli B... | 33543615 |
| Heat shock protein HSP 90-alpha | IC50 | = | 160.0 | nM | 6.8 | Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 as... | 33543615 |
| Heat shock protein HSP 90-beta | IC50 | = | 180.0 | nM | 6.75 | Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 ass... | 33543615 |
| Unchecked | Kd | = | 29100.0 | nM | 4.54 | Binding affinity to HSP90-alpha L107G mutant (unknown origin) expressed in Esche... | 33543615 |
| Unchecked | Kd | = | 81400.0 | nM | 4.09 | Binding affinity to HSP90-alpha T184G mutant (unknown origin) expressed in Esche... | 33543615 |
| Unchecked | Kd | = | 103900.0 | nM | 3.98 | Binding affinity to HSP90-alpha R93G mutant (unknown origin) expressed in Escher... | 33543615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33543615 | 10.1021/acs.jmedchem.0c01521 | CNE-2 | 37 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-alpha | 6 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | L02 | 3 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Unchecked | 3 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | ADMET | 2 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | HEK-293T | 1 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine