Compound Detail
CHEMBL3133721
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Basic Information
| ChEMBL ID | CHEMBL3133721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJCDKGZNBXQQTF-XBWDGYHZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
-0.74
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.41
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.21 | 4.21 | 61500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MDA-MB-132 cells assessed as inhibition of cell proli... | - |
| Raji | IC50 | = | 3160.0 | nM | 5.5 | Cytotoxicity against human Raji cells assessed as inhibition of cell proliferati... | - |
| NON-PROTEIN TARGET | EC50 | = | 3900.0 | nM | 5.41 | Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... | 24673739 |
| HeLa | EC50 | = | 61500.0 | nM | 4.21 | Antitumor activity against human HeLa cells assessed as cell viability by MTT as... | 24673739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24673739 | 10.1021/jm4016922 | NON-PROTEIN TARGET | 3 |
| - | 10.1039/C3MD00094J | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C3MD00094J | Raji | 1 |
| - | 10.1039/C3MD00094J | DU-145 | 1 |
| 24673739 | 10.1021/jm4016922 | HeLa | 1 |
| 24673739 | 10.1021/jm4016922 | Liver microsome | 1 |
| 24673739 | 10.1021/jm4016922 | Liver | 1 |
Data from ChEMBL 36 via Core Engine