Compound Detail
CHEMBL2386417
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Basic Information
| ChEMBL ID | CHEMBL2386417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBISTWVGSGOQGK-ZEELXFFVSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... | 24960549 |
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... | 24960549 |
| A549 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29655083 |
| NCI-H460 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human H460 cells assessed as reduction in cell viability af... | 29655083 |
| NCI-H1975 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... | 29655083 |
| NCI-H1650 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... | 29655083 |
| L02 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... | 29655083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23611769 | 10.1016/j.bmc.2013.03.057 | RAW264.7 | 4 |
| 23611769 | 10.1016/j.bmc.2013.03.057 | Unchecked | 4 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | Unchecked | 4 |
| 23611769 | 10.1016/j.bmc.2013.03.057 | Mus musculus | 2 |
| 24960549 | 10.1021/jm401352a | NON-PROTEIN TARGET | 2 |
| 29120626 | 10.1021/acs.jmedchem.7b00963 | Beta-glucuronidase | 1 |
| 29120626 | 10.1021/acs.jmedchem.7b00963 | Unchecked | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H460 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | A549 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H1650 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | NCI-H1975 | 1 |
| 29655083 | 10.1016/j.ejmech.2018.03.051 | L02 | 1 |
Data from ChEMBL 36 via Core Engine