Compound Detail
CHEMBL2347019
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Basic Information
| ChEMBL ID | CHEMBL2347019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIHPBGIUBJXHSI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
318.2
MW (Da)
2.99
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.28 | 5.025 | 5300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against NQO1-deficient human wild type MDA-MB-468 cells incubated f... | 23574193 |
| MDA-MB-468 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human MDA-MB-468 cells expressing NQO1 incubated for 2 hrs ... | 23574193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23574193 | 10.1021/jm301689x | MDA-MB-468 | 3 |
| 23574193 | 10.1021/jm301689x | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine