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Compound Detail

CHEMBL89612

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

Basic Information

ChEMBL ID CHEMBL89612
Phase Preclinical
Structure Type MOL
InChI Key VYOHOVAKDQFNDT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.48
ALogP
5
HBA
2
HBD
84.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2S
MW 330.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 1
CHEMBL2526
 IC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 6.51 6.36 310.0 2
Methionine aminopeptidase
CHEMBL3423
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 1 IC50 = 310.0 nM 6.51 Inhibitory activity against type I methionine aminopeptidase from Saccharomyces ... 12801227
Unchecked IC50 = 310.0 nM 6.51 Inhibitory concentration against Methionine aminopeptidase-1 (ScMetAP1) 15664829
Methionine aminopeptidase IC50 = 610.0 nM 6.21 Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli 12801227
Unchecked IC50 = 610.0 nM 6.21 Inhibitory concentration against Methionine aminopeptidase-1 (EcMetAP1) 15664829

Literature References

PubMed DOI Target Context # Activities
15664829 10.1016/j.bmcl.2004.11.035 Unchecked 2
12801227 10.1021/jm0300532 Methionine aminopeptidase 1
12801227 10.1021/jm0300532 Methionine aminopeptidase 1 1
12801227 10.1021/jm0300532 Unchecked 1

Data from ChEMBL 36 via Core Engine