Compound Detail
CHEMBL595536
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Basic Information
| ChEMBL ID | CHEMBL595536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COCFIBRMFPWUDW-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
158.2
MW (Da)
2.13
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Kd 1 meas. best 3.28
Ki 1 meas. best 2.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Kd | 3.28 | 3.28 | 521000.0 | 1 |
| Neutrophil cytosol factor 1 CHEMBL1613743 | Ki | 2.97 | 2.97 | 1070000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 10900.0 | nM | 4.96 | Antileishmanial activity against Leishmania donovani MHOM/SD/00/1S-2D promastigo... | 30904756 |
| Neutrophil cytosol factor 1 | Kd | = | 521000.0 | nM | 3.28 | Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma... | 31922756 |
| Neutrophil cytosol factor 1 | Ki | = | 1070000.0 | nM | 2.97 | Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... | 31922756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| 19640720 | 10.1016/j.bmc.2009.07.024 | Mu-type opioid receptor | 1 |
| 19640720 | 10.1016/j.bmc.2009.07.024 | Kappa-type opioid receptor | 1 |
| 19640720 | 10.1016/j.bmc.2009.07.024 | Delta-type opioid receptor | 1 |
| 19640720 | 10.1016/j.bmc.2009.07.024 | Unchecked | 1 |
| 21126022 | 10.1021/jm1010572 | Dihydrofolate reductase | 1 |
| 21126022 | 10.1021/jm1010572 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 21126022 | 10.1021/jm1010572 | Pteridine reductase 1 | 1 |
| 30904756 | 10.1016/j.ejmech.2019.03.007 | Leishmania donovani | 1 |
| 30904756 | 10.1016/j.ejmech.2019.03.007 | Leishmania pifanoi | 1 |
| 30904756 | 10.1016/j.ejmech.2019.03.007 | J774 | 1 |
Data from ChEMBL 36 via Core Engine