Compound Detail
CHEMBL4238437
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Basic Information
| ChEMBL ID | CHEMBL4238437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVAIBQQTUBXORG-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
362.2
MW (Da)
5.31
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Kd 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.58 | 6.58 | 260.0 | 3 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Kd | 5.28 | 5.28 | 5200.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.57 | 4.57 | 26700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escher... | 29602039 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measur... | 30836001 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli B... | 38364714 |
| Aldo-keto reductase family 1 member C3 | Kd | = | 5200.0 | nM | 5.28 | Binding affinity to recombinant human AKR1C3 in presence of NADP+ by MST assay | 38364714 |
| CWR22R | IC50 | = | 26700.0 | nM | 4.57 | Antiproliferative activity against human 22Rv1 cells after 72 hrs by sulforhodam... | 29602039 |
| CWR22R | IC50 | = | 26700.0 | nM | 4.57 | Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by SRB... | 38364714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29602039 | 10.1016/j.ejmech.2018.03.040 | CWR22R | 7 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C3 | 3 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Unchecked | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Prostaglandin G/H synthase 1 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Cytochrome c oxidase subunit 2 | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C3 | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | No relevant target | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C2 | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine