Compound Detail
CHEMBL4762005
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Basic Information
| ChEMBL ID | CHEMBL4762005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHYMGFQECXGQIJ-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
5.40
ALogP
9
HBA
1
HBD
137.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase Mu 2 CHEMBL4589 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
| 143B CHEMBL614508 | IC50 | 5.61 | 5.61 | 2430.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.53 | 5.53 | 2950.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 4.81 | 4.81 | 15490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase Mu 2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... | 33529017 |
| Unchecked | IC50 | = | 2390.0 | nM | 5.62 | Antiproliferative activity against human B16 cells assessed as inhibition of cel... | 33529017 |
| 143B | IC50 | = | 2430.0 | nM | 5.61 | Antiproliferative activity against human 143B cells assessed as inhibition of ce... | 33529017 |
| A549 | IC50 | = | 2750.0 | nM | 5.56 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 33529017 |
| HUVEC | IC50 | = | 2950.0 | nM | 5.53 | Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... | 33529017 |
| L02 | IC50 | = | 5850.0 | nM | 5.23 | Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... | 33529017 |
| Glutathione S-transferase P | IC50 | = | 15490.0 | nM | 4.81 | Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... | 33529017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33529017 | 10.1021/acs.jmedchem.0c02048 | Unchecked | 2 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | Glutathione S-transferase P | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | Glutathione S-transferase Mu 2 | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | HUVEC | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | L02 | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | A549 | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | 143B | 1 |
| 33529017 | 10.1021/acs.jmedchem.0c02048 | HOS | 1 |
Data from ChEMBL 36 via Core Engine