Compound Detail
CHEMBL32571
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Basic Information
| ChEMBL ID | CHEMBL32571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTVWIRXFELQLPI-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
2.51
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.6
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL3813 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 4.51 | 4.4 | 31000.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.43 | 4.43 | 36750.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.04 | 4.04 | 90991.3 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of porcine DPP4 after 30 mins by luminescence assay | 29609120 |
| No relevant target | EC50 | = | 8600.0 | nM | 5.07 | Antioxidant activity assessed as H2O2 scavenging activity after 15 mins | 25625705 |
| Neutrophil | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| HCT-116 | IC50 | = | 36750.0 | nM | 4.43 | Cytotoxicity against human HCT116 cells after 7 days by crystal violet staining ... | 23177257 |
| Neutrophil | IC50 | = | 51400.0 | nM | 4.29 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| Aromatase | IC50 | = | 90991.33 | nM | 4.04 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in ra... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25625705 | 10.1021/np5007873 | No relevant target | 6 |
| 23871908 | 10.1016/j.ejmech.2013.06.019 | Neutrophil | 3 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| 29609120 | 10.1016/j.ejmech.2018.03.041 | Dipeptidyl peptidase 4 | 1 |
| 28049590 | 10.1016/j.bmcl.2016.12.051 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 23177257 | 10.1016/j.bmcl.2012.10.130 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 24368208 | 10.1016/j.ejmech.2013.11.030 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 23871908 | 10.1016/j.ejmech.2013.06.019 | ADMET | 1 |
| 23567958 | 10.1016/j.ejmech.2013.03.016 | Urease subunit alpha/Urease subunit beta | 1 |
| 23177257 | 10.1016/j.bmcl.2012.10.130 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine