Compound Detail
CHEMBL44664
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Basic Information
| ChEMBL ID | CHEMBL44664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNJMEFZKYZHWEO-VOTSOKGWSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
1.82
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Ki 3 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.2 | 4.83 | 6360.0 | 3 |
| HeLa CHEMBL399 | IC50 | 5.12 | 5.12 | 7620.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.04 | 5.04 | 9170.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.55 | 28420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6360.0 | nM | 5.2 | Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am... | 28236590 |
| Unchecked | Ki | = | 6640.0 | nM | 5.18 | Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am... | 28236590 |
| HeLa | IC50 | = | 7620.0 | nM | 5.12 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 21570747 |
| K562 | IC50 | = | 9170.0 | nM | 5.04 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 21570747 |
| NON-PROTEIN TARGET | IC50 | = | 28420.0 | nM | 4.55 | Antiproliferative activity against human LS 174T cells assessed as inhibition of... | 21570747 |
| Unchecked | Ki | = | 77100.0 | nM | 4.11 | Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am... | 28236590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28236590 | 10.1016/j.bmcl.2017.02.022 | Unchecked | 6 |
| 28236590 | 10.1016/j.bmcl.2017.02.022 | No relevant target | 2 |
| 3625711 | 10.1021/jm00392a026 | No relevant target | 1 |
| 3625711 | 10.1021/jm00392a026 | Staphylococcus aureus | 1 |
| 3625711 | 10.1021/jm00392a026 | Streptococcus pyogenes | 1 |
| 3625711 | 10.1021/jm00392a026 | Microsporum canis | 1 |
| 21570747 | 10.1016/j.ejmech.2011.04.043 | HeLa | 1 |
| 21570747 | 10.1016/j.ejmech.2011.04.043 | NON-PROTEIN TARGET | 1 |
| 21570747 | 10.1016/j.ejmech.2011.04.043 | K562 | 1 |
| 28236590 | 10.1016/j.bmcl.2017.02.022 | BALB/3T3 | 1 |
| 30630715 | 10.1016/j.bmcl.2019.01.001 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine