Compound Detail
CHEMBL2299369
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Basic Information
| ChEMBL ID | CHEMBL2299369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMQYQHIBCGSYNC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
5.97
ALogP
2
HBA
4
HBD
48.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-3 CHEMBL614176 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.12 | 5.12 | 7630.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.28 | 4.28 | 52580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-3 | IC50 | = | 1620.0 | nM | 5.79 | Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... | - |
| Aromatase | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of recombinant human aromatase expressed in baculovirus infected inse... | 31416738 |
| HepG2 | IC50 | = | 7630.0 | nM | 5.12 | Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... | - |
| NON-PROTEIN TARGET | IC50 | = | 52580.0 | nM | 4.28 | Cytotoxicity against Homo sapiens (human) HuCCa1 cells assessed as inhibition of... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0402-6 | MOLT-3 | 1 |
| - | 10.1007/s00044-012-0402-6 | HepG2 | 1 |
| - | 10.1007/s00044-012-0402-6 | A549 | 1 |
| - | 10.1007/s00044-012-0402-6 | NON-PROTEIN TARGET | 1 |
| 31416738 | 10.1016/j.bmc.2019.08.001 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine