Compound Detail
CHEMBL2164237
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CN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2164237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKKUKPCIRIANHQ-OUCSHCIASA-N |
| Parent Compound | CHEMBL2219825 |
| Active Moiety | CHEMBL2219825 |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.37
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
| KB CHEMBL398 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.21 | 5.21 | 6090.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 11.2 | nM | 7.95 | Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp... | 22533316 |
| Caco-2 | IC50 | = | 2670.0 | nM | 5.57 | Cytotoxicity against human Caco2 cells after 72 hrs by MTT assay | 22533316 |
| KB | IC50 | = | 4280.0 | nM | 5.37 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 22533316 |
| HeLa | IC50 | = | 4530.0 | nM | 5.34 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 22533316 |
| A549 | IC50 | = | 6090.0 | nM | 5.21 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22533316 |
| MCF7 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 22533316 |
| ADMET | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against human HCEC cells assessed as reduction in cell survival aft... | 22533316 |
| NON-PROTEIN TARGET | IC50 | = | 20900.0 | nM | 4.68 | Cytotoxicity against human Me300 cells after 72 hrs by MTT assay | 22533316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22533316 | 10.1021/jm300256z | ADMET | 4 |
| 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