Compound Detail
CHEMBL2164238
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Basic Information
| ChEMBL ID | CHEMBL2164238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAHWPIPXJDOVHD-QAQDUYKDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
3.95
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.54 | 7.54 | 28.7 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
| KB CHEMBL398 | IC50 | 5.12 | 5.12 | 7580.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 28.7 | nM | 7.54 | Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp... | 22533316 |
| LNCaP | IC50 | = | 5550.0 | nM | 5.26 | Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay | 22533316 |
| KB | IC50 | = | 7580.0 | nM | 5.12 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 22533316 |
| HeLa | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 22533316 |
| NON-PROTEIN TARGET | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human Me300 cells after 72 hrs by MTT assay | 22533316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22533316 | 10.1021/jm300256z | ADMET | 6 |
| 22533316 | 10.1021/jm300256z | NON-PROTEIN TARGET | 4 |
| 22533316 | 10.1021/jm300256z | No relevant target | 3 |
| 22533316 | 10.1021/jm300256z | LN-229 | 1 |
| 22533316 | 10.1021/jm300256z | LN-18 | 1 |
| 22533316 | 10.1021/jm300256z | OVCAR | 1 |
| 22533316 | 10.1021/jm300256z | MCF7 | 1 |
| 22533316 | 10.1021/jm300256z | LNCaP | 1 |
| 22533316 | 10.1021/jm300256z | KB | 1 |
| 22533316 | 10.1021/jm300256z | HeLa | 1 |
| 22533316 | 10.1021/jm300256z | Caco-2 | 1 |
| 22533316 | 10.1021/jm300256z | A549 | 1 |
| 22533316 | 10.1021/jm300256z | Lanosterol synthase | 1 |
Data from ChEMBL 36 via Core Engine