Compound Detail
CHEMBL290210
VERNOLEPIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL290210 |
| Name | VERNOLEPIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFYQXAXVZGMFNW-MVIRXUPPSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
0.75
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.72
Kd 1 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.66 | 5.56 | 2200.0 | 2 |
| Ileum CHEMBL613680 | Kd | 5.61 | 5.61 | 2454.7 | 1 |
| GH3 CHEMBL614571 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferation activity against human MDA-MB-231 cells assessed as reduction ... | 27311895 |
| HeLa | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferation activity against human HeLa cells assessed as reduction in cel... | 27311895 |
| Ileum | Kd | = | 2454.71 | nM | 5.61 | Inhibition of histamine-induced guinea pig ileum contraction | 6410002 |
| HeLa | IC50 | = | 3500.0 | nM | 5.46 | Compound was evaluated for toxicity against HeLa S3 cells | 3735321 |
| GH3 | IC50 | = | 5200.0 | nM | 5.28 | Compound was evaluated for toxicity against GH3 cells | 3735321 |
| A549 | IC50 | = | 16900.0 | nM | 4.77 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 27311895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6410002 | 10.1021/np50026a003 | Ileum | 11 |
| 17336532 | 10.1016/j.bmc.2007.02.005 | KB | 2 |
| 6410002 | 10.1021/np50026a003 | NON-PROTEIN TARGET | 2 |
| 6410002 | 10.1021/np50026a003 | Platelet | 2 |
| 27996267 | 10.1021/acs.jmedchem.6b00788 | No relevant target | 2 |
| 3735321 | 10.1021/jm00158a039 | HeLa | 1 |
| 3735321 | 10.1021/jm00158a039 | GH3 | 1 |
| 18329753 | 10.1016/j.ejmech.2008.01.003 | KB | 1 |
| 264567 | 10.1021/jm00211a014 | CCRF-CEM | 1 |
| 27311895 | 10.1016/j.bmcl.2016.06.009 | A549 | 1 |
| 27311895 | 10.1016/j.bmcl.2016.06.009 | HeLa | 1 |
| 27311895 | 10.1016/j.bmcl.2016.06.009 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine