Compound Detail
CHEMBL2164236
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2164236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFTPLCYXEIMNSQ-YHSIFKNPSA-N |
| Parent Compound | CHEMBL2219824 |
| Active Moiety | CHEMBL2219824 |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.65
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| KB CHEMBL398 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.72 | 4.675 | 18900.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 12.7 | nM | 7.9 | Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp... | 22533316 |
| KB | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 22533316 |
| HeLa | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 22533316 |
| Caco-2 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human Caco2 cells after 72 hrs by MTT assay | 22533316 |
| NON-PROTEIN TARGET | IC50 | = | 18900.0 | nM | 4.72 | Cytotoxicity against human LN18 cells assessed as reduction in cell survival aft... | 22533316 |
| A549 | IC50 | = | 22700.0 | nM | 4.64 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22533316 |
| NON-PROTEIN TARGET | IC50 | = | 23200.0 | nM | 4.63 | Cytotoxicity against human LNZ308 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