Compound Detail
CHEMBL94033
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Basic Information
| ChEMBL ID | CHEMBL94033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIMNVVRHCJDMFD-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
4.47
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 6.63 | 80.0 | 2 |
| BE CHEMBL614798 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.24 | 5.24 | 5730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 80.0 | nM | 7.1 | In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... | 9667963 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... | 9667963 |
| BE | IC50 | = | 1040.0 | nM | 5.98 | Chemosensitivity against DT-diaphorase deficient BEcell lines | 10514277 |
| A549 | IC50 | = | 3530.0 | nM | 5.45 | Chemosensitivity against DT-diaphorase rich A549 cell lines | 10514277 |
| HT-29 | IC50 | = | 5730.0 | nM | 5.24 | Chemosensitivity against DT-diaphorase rich H29 cell lines | 10514277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514277 | 10.1021/jm991063z | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 10514277 | 10.1021/jm991063z | Unchecked | 2 |
| 9667963 | 10.1021/jm970744w | NON-PROTEIN TARGET | 2 |
| 10514277 | 10.1021/jm991063z | A549 | 1 |
| 10514277 | 10.1021/jm991063z | HT-29 | 1 |
| 10514277 | 10.1021/jm991063z | BE | 1 |
Data from ChEMBL 36 via Core Engine