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Compound Detail

CHEMBL3358121

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Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358121
Phase Preclinical
Structure Type MOL
InChI Key PGRFAUBJFXTXLR-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
4.81
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30Cl2F2N4O3S
MW 539.48
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 9.0
EC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 9.22 9.22 0.6 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL1949483
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 8.52 8.52 3.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 8.3 8.3 5.0 2
MRC5
CHEMBL614181
 EC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 0.6 nM 9.22 Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 in... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition of Trypanosoma brucei N-myristoyltransferase assessed as transfer of ... 25412409
Glycylpeptide N-tetradecanoyltransferase IC50 = 3.0 nM 8.52 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 5.0 nM 8.3 Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myrist... 25412409
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 5.0 nM 8.3 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
MRC5 EC50 = 160.0 nM 6.8 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