Compound Detail
CHEMBL4642431
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Basic Information
| ChEMBL ID | CHEMBL4642431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCNDGNXMQOEIIO-WDYNHAJCSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.8
MW (Da)
6.19
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.46
EC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO-K1 CHEMBL614031 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| L3.6pl CHEMBL4630703 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| Large neutral amino acids transporter small subunit 1 CHEMBL4459 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
| L3.6pl CHEMBL4630703 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| CHO-MG CHEMBL614558 | IC50 | 5.05 | 5.05 | 8930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO-K1 | EC50 | = | 60.0 | nM | 7.22 | Potentiation of 0.5 uM N-(anthracenylmethyl) homospermidine-induced toxicity in ... | 32069402 |
| L3.6pl | EC50 | = | 290.0 | nM | 6.54 | Potentiation of 2 uM N-(anthracenylmethyl) homospermidine-induced toxicity in hu... | 32069402 |
| Large neutral amino acids transporter small subunit 1 | IC50 | = | 3480.0 | nM | 5.46 | Induction of LAT1-mediated polyamine efflux in human L3.6PL cells assessed as re... | 32069402 |
| L3.6pl | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human L3.6PL cells assessed as reduction in cell viability ... | 32069402 |
| CHO-K1 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against CHOK1 cells assessed as reduction in cell viability after 4... | 32069402 |
| CHO-MG | IC50 | = | 8930.0 | nM | 5.05 | Cytotoxicity against CHO-MG cells assessed as reduction in cell viability after ... | 32069402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32069402 | 10.1021/acs.jmedchem.9b00568 | L3.6pl | 38 |
| 32069402 | 10.1021/acs.jmedchem.9b00568 | Large neutral amino acids transporter small subunit 1 | 18 |
| 32069402 | 10.1021/acs.jmedchem.9b00568 | CHO-K1 | 9 |
| 32069402 | 10.1021/acs.jmedchem.9b00568 | Unchecked | 4 |
| 32069402 | 10.1021/acs.jmedchem.9b00568 | CHO-MG | 4 |
| 32069402 | 10.1021/acs.jmedchem.9b00568 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine