Compound Detail
CHEMBL3810201
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Basic Information
| ChEMBL ID | CHEMBL3810201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWLUVLWZEXWQQX-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.3
MW (Da)
-0.07
ALogP
9
HBA
1
HBD
159.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.71 | 17960.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.55 | 4.55 | 27850.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.41 | 4.41 | 38730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 28494251 |
| NON-PROTEIN TARGET | IC50 | = | 17960.0 | nM | 4.75 | Antiproliferative activity against human BGC823 cells after 72 hrs by MTT assay | 27178387 |
| NON-PROTEIN TARGET | IC50 | = | 21450.0 | nM | 4.67 | Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay | 27178387 |
| A549 | IC50 | = | 27850.0 | nM | 4.55 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 27178387 |
| L02 | IC50 | = | 36000.0 | nM | 4.44 | Cytotoxicity against human L02 cells assessed as reduction in cell viability aft... | 28494251 |
| ADMET | IC50 | = | 38730.0 | nM | 4.41 | Antiproliferative activity against human L02 cells after 72 hrs by MTT assay | 27178387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27178387 | 10.1016/j.bmc.2016.05.001 | NON-PROTEIN TARGET | 2 |
| 27178387 | 10.1016/j.bmc.2016.05.001 | A549 | 1 |
| 27178387 | 10.1016/j.bmc.2016.05.001 | ADMET | 1 |
| 28494251 | 10.1016/j.ejmech.2017.05.018 | PC-3 | 1 |
| 28494251 | 10.1016/j.ejmech.2017.05.018 | HT-29 | 1 |
| 28494251 | 10.1016/j.ejmech.2017.05.018 | HepG2 | 1 |
| 28494251 | 10.1016/j.ejmech.2017.05.018 | L02 | 1 |
| 28494251 | 10.1016/j.ejmech.2017.05.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine