Compound Detail
CHEMBL104679
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Basic Information
| ChEMBL ID | CHEMBL104679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCKWMCUOHJAVOL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
230.1
MW (Da)
2.52
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| SK-MEL3 CHEMBL614920 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 3 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human 17beta-HSD3 expressed in HeLa cells | 19954971 |
| SK-MEL3 | IC50 | = | 580.0 | nM | 6.24 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
| SK-MEL-28 | IC50 | = | 1100.0 | nM | 5.96 | Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... | 37197457 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... | 37197457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197457 | 10.1021/acsmedchemlett.3c00019 | Unchecked | 2 |
| 9873685 | 10.1016/s0960-894x(98)00578-2 | No relevant target | 1 |
| 19954971 | 10.1016/j.bmcl.2009.10.111 | 17-beta-hydroxysteroid dehydrogenase type 3 | 1 |
| 21391687 | 10.1021/jm101489w | Myelin basic protein | 1 |
| 29227101 | 10.1021/acs.jmedchem.7b01086 | ADMET | 1 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL3 | 1 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine