Compound Detail
CHEMBL254003
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Basic Information
| ChEMBL ID | CHEMBL254003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBDPXYDFTIIEBD-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.6
MW (Da)
4.92
ALogP
3
HBA
2
HBD
41.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.66
Ki 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| CHO-MG CHEMBL614558 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.65 | 4.65 | 22200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.61 | 4.61 | 24400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 21900.0 | nM | 4.66 | Cytotoxicity against polyamine transporter deficient CHO-GM cells | 18163550 |
| CHO-MG | IC50 | = | 21900.0 | nM | 4.66 | Cytotoxicity against polyamine transporter deficient CHO-MG cells after 48 hrs b... | 18363351 |
| L1210 | IC50 | = | 22200.0 | nM | 4.65 | Cytotoxicity against mouse L1210 cells | 18163550 |
| Unchecked | IC50 | = | 22200.0 | nM | 4.65 | Inhibition of PAT assessed as cytotoxicity against CHO cells | 18163550 |
| L1210 | IC50 | = | 22200.0 | nM | 4.65 | Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining meth... | 18363351 |
| CHO | IC50 | = | 22200.0 | nM | 4.65 | Cytotoxicity against CHO cells after 48 hrs by trypan blue staining method | 18363351 |
| Unchecked | Ki | = | 24400.0 | nM | 4.61 | Inhibition of [14C]SPD uptake at polyamine transporter in mouse L1210 cells | 18363351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18163550 | 10.1021/jm701198s | Unchecked | 3 |
| 18163550 | 10.1021/jm701198s | ADMET | 2 |
| 18363351 | 10.1021/jm701341k | CHO-MG | 2 |
| 18163550 | 10.1021/jm701198s | L1210 | 1 |
| 18363351 | 10.1021/jm701341k | L1210 | 1 |
| 18363351 | 10.1021/jm701341k | Unchecked | 1 |
| 18363351 | 10.1021/jm701341k | CHO | 1 |
Data from ChEMBL 36 via Core Engine