Compound Detail
CHEMBL3358127
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Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3358127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMXOIRBAYFRNIS-GOSISDBHSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
4.47
ALogP
6
HBA
0
HBD
61.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Glycylpeptide N-tetradecanoyltransferase 1 CHEMBL2593 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... | 25412409 |
| Trypanosoma brucei | EC50 | = | 5.0 | nM | 8.3 | Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... | 25412409 |
| Glycylpeptide N-tetradecanoyltransferase 1 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... | 25412409 |
| MRC5 | EC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human MRC5 cells assessed as reduction cell v... | 25412409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25412409 | 10.1021/jm500809c | Unchecked | 1 |
| 25412409 | 10.1021/jm500809c | Glycylpeptide N-tetradecanoyltransferase 1 | 1 |
| 25412409 | 10.1021/jm500809c | Trypanosoma brucei | 1 |
| 25412409 | 10.1021/jm500809c | MRC5 | 1 |
| 25412409 | 10.1021/jm500809c | Mus musculus | 1 |
| 25412409 | 10.1021/jm500809c | Liver | 1 |
Data from ChEMBL 36 via Core Engine