Compound Detail
CHEMBL4083734
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Cc1[nH]nc2c1C(c1cc(N3CCCC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
Basic Information
| ChEMBL ID | CHEMBL4083734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOKJZHRLDAOFCV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.37
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
EC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, cytosolic CHEMBL1772927 | IC50 | 7.89 | 7.535 | 13.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.89 | 7.535 | 13.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, cytosolic | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... | - |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... | - |
| Plasmodium falciparum | EC50 | = | 56.0 | nM | 7.25 | Antimalarial activity against Plasmodium falciparum NF54 infected in human RBC a... | 28537728 |
| Unchecked | IC50 | = | 66.0 | nM | 7.18 | Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... | - |
| Serine hydroxymethyltransferase, cytosolic | IC50 | = | 66.0 | nM | 7.18 | Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28537728 | 10.1021/acs.jmedchem.7b00008 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine