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Compound Detail

CHEMBL1951105

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COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951105
Phase Preclinical
Structure Type MOL
InChI Key FHWPTZQYVNRXMX-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.77
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O3S
MW 337.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 6.0
EC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.7025 1000.0 4
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3988596
 IC50 5.68 5.68 2100.0 1
Glycylpeptide N-tetradecanoyltransferase 1
CHEMBL2593
 IC50 4.7 4.6733 20000.0 3
Trypanosoma brucei
CHEMBL612849
 EC50 4.68 4.68 21000.0 1
MRC5
CHEMBL614181
 EC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Trypanosoma brucei N-myristoyltransferase using [3H]myristoyl-CoA ... 22148754
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Trypanosoma brucei N-myristoyltransferase using [3H]myristoyl-CoA ... 22148754
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Trypanosoma brucei NMT by scintillation proximity assay 37336067
Glycylpeptide N-tetradecanoyltransferase IC50 = 2100.0 nM 5.68 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of Trypanosoma brucei N-myristoyltransferase using [3H]myristoyl-CoA ... 22148754
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 20000.0 nM 4.7 Enzyme Inhibition Assay: Measurements were performed using a modification of the... -
Trypanosoma brucei EC50 = 21000.0 nM 4.68 Antimicrobial activity against blood stream form Trypanosoma brucei BSF427 expre... 22148754
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 22000.0 nM 4.66 Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKV... 22148754
Glycylpeptide N-tetradecanoyltransferase 1 IC50 = 22000.0 nM 4.66 Inhibition of human NMT by scintillation proximity assay 37336067
MRC5 EC50 = 55000.0 nM 4.26 Cytotoxicity against human MRC5 cells after 69 hrs by resazurin-based fluorescen... 22148754

Literature References

PubMed DOI Target Context # Activities
22148754 10.1021/jm201091t Unchecked 3
22148754 10.1021/jm201091t MRC5 1
22148754 10.1021/jm201091t Glycylpeptide N-tetradecanoyltransferase 1 1
22148754 10.1021/jm201091t Trypanosoma brucei 1
37336067 10.1016/j.ejmech.2023.115550 Unchecked 1
37336067 10.1016/j.ejmech.2023.115550 Glycylpeptide N-tetradecanoyltransferase 1 1

Data from ChEMBL 36 via Core Engine