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Compound Detail

CHEMBL327579

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CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327579
Phase Preclinical
Structure Type MOL
InChI Key QBMYJIFXSXKPFS-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.14
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H16N4O3S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.83

Activity Summary

EC50 8 meas. best 6.46
IC50 5 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase
CHEMBL3423
 IC50 6.75 6.75 180.0 1
HT-1080
CHEMBL614580
 IC50 6.52 6.52 300.0 1
Methionine aminopeptidase 1
CHEMBL2474
 EC50 6.46 6.45 350.0 2
Methionine aminopeptidase 1
CHEMBL2474
 IC50 6.4 6.05 400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.19 6.145 650.0 2
HUVEC
CHEMBL613979
 EC50 5.82 5.76 1500.0 2
HeLa
CHEMBL399
 EC50 5.7 5.67 2000.0 2
Methionine aminopeptidase 1
CHEMBL2526
 IC50 5.47 5.47 3350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase IC50 = 180.0 nM 6.75 Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli 12801227
HT-1080 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT1080 cells 28185457
Methionine aminopeptidase 1 EC50 = 350.0 nM 6.46 Inhibition of human methionine aminopeptidase 1 in presence of Co2+ 23634668
Methionine aminopeptidase 1 EC50 = 360.0 nM 6.44 Inhibition of human methionine aminopeptidase 1 in presence of Co2+ 23634668
Methionine aminopeptidase 1 IC50 = 400.0 nM 6.4 Inhibition of human MetAP1 28185457
NON-PROTEIN TARGET EC50 = 650.0 nM 6.19 Antiproliferative activity against HDFa cells after 30 hrs by [3H]-thymidine inc... 23634668
NON-PROTEIN TARGET EC50 = 790.0 nM 6.1 Antiproliferative activity against HDFa cells after 30 hrs by [3H]-thymidine inc... 23634668
HUVEC EC50 = 1500.0 nM 5.82 Antiproliferative activity against HUVEC after 30 hrs by [3H]-thymidine incorpor... 23634668
HUVEC EC50 = 2000.0 nM 5.7 Antiproliferative activity against HUVEC after 30 hrs by [3H]-thymidine incorpor... 23634668
HeLa EC50 = 2000.0 nM 5.7 Antiproliferative activity against human HeLa cells after 30 hrs by [3H]-thymidi... 23634668
Methionine aminopeptidase 1 IC50 = 2000.0 nM 5.7 Inhibition of methionine aminopeptidase 1 19209899
HeLa EC50 = 2300.0 nM 5.64 Antiproliferative activity against human HeLa cells after 30 hrs by [3H]-thymidi... 23634668
Methionine aminopeptidase 1 IC50 = 3350.0 nM 5.47 Inhibitory activity against type I methionine aminopeptidase from Saccharomyces ... 12801227

Literature References

PubMed DOI Target Context # Activities
23634668 10.1021/jm400227z Methionine aminopeptidase 1 12
23634668 10.1021/jm400227z HUVEC 2
23634668 10.1021/jm400227z NON-PROTEIN TARGET 2
23634668 10.1021/jm400227z HeLa 2
12801227 10.1021/jm0300532 Methionine aminopeptidase 1
12801227 10.1021/jm0300532 Methionine aminopeptidase 1 1
12801227 10.1021/jm0300532 Unchecked 1
19209899 10.1021/np800817y Methionine aminopeptidase 2 1
19209899 10.1021/np800817y Methionine aminopeptidase 1 1
28185457 10.1021/acs.jnatprod.6b00970 Methionine aminopeptidase 1 1
28185457 10.1021/acs.jnatprod.6b00970 Methionine aminopeptidase 2 1
28185457 10.1021/acs.jnatprod.6b00970 HT-1080 1

Data from ChEMBL 36 via Core Engine