Compound Detail
CHEMBL244683
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Basic Information
| ChEMBL ID | CHEMBL244683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPBVFYCAVIISQF-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
293.3
MW (Da)
3.30
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
EC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
| Troponin, cardiac muscle CHEMBL2095202 | EC50 | 4.42 | 4.42 | 38343.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.38 | 4.38 | 41200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 4500.0 | nM | 5.35 | Antiamastigote activity against Leishmania infantum | 17418916 |
| Runt-related transcription factor 1/Core-binding factor subunit beta | IC50 | = | 14100.0 | nM | 4.85 | PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee... | - |
| CHO | IC50 | = | 37200.0 | nM | 4.43 | Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... | 19217190 |
| Troponin, cardiac muscle | EC50 | = | 38343.0 | nM | 4.42 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| ADMET | IC50 | = | 41200.0 | nM | 4.38 | Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... | 19217190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17418916 | 10.1016/j.ejmech.2007.02.010 | Leishmania infantum | 2 |
| 17418916 | 10.1016/j.ejmech.2007.02.010 | Unchecked | 2 |
| 19217190 | 10.1016/j.ejmech.2009.01.010 | CHO | 2 |
| 19217190 | 10.1016/j.ejmech.2009.01.010 | ADMET | 2 |
| 19217190 | 10.1016/j.ejmech.2009.01.010 | CHO-K1 | 2 |
| 17418916 | 10.1016/j.ejmech.2007.02.010 | THP-1 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine