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Compound Detail

CHEMBL89671

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O=C(Nc1nccs1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89671
Phase Preclinical
Structure Type MOL
InChI Key VBKFWWCJLMRGEK-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

205.2
MW (Da)
1.79
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7N3OS
MW 205.24
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -2.65

Activity Summary

IC50 15 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 5.514 60.0 5
Methionine aminopeptidase
CHEMBL3423
 IC50 5.3 5.3 5000.0 4
Methionine aminopeptidase 1
CHEMBL2526
 IC50 5.16 5.16 7000.0 4
Methionine aminopeptidase 1
CHEMBL2474
 IC50 5.09 5.09 8100.0 1
Methionine aminopeptidase 2
CHEMBL3922
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of Escherichia coli MetAP 20621724
Methionine aminopeptidase IC50 = 5000.0 nM 5.3 Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli 12801227
Methionine aminopeptidase IC50 = 5000.0 nM 5.3 Inhibitory concentration required against Escherichia coli MetAP1 (150 nM) 15993057
Unchecked IC50 = 5000.0 nM 5.3 Inhibitory concentration against Methionine aminopeptidase-1 (EcMetAP1) 15664829
Methionine aminopeptidase IC50 = 5000.0 nM 5.3 Inhibitory concentration against Escherichia coli methionine aminopeptidase 1 15664828
Methionine aminopeptidase IC50 = 5000.0 nM 5.3 Inhibitory concentration against EcMetAP1 enzyme activity 16005224
Unchecked IC50 = 6088.0 nM 5.22 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Methionine aminopeptidase 1 IC50 = 7000.0 nM 5.16 Inhibitory activity against type I methionine aminopeptidase from Saccharomyces ... 12801227
Methionine aminopeptidase 1 IC50 = 7000.0 nM 5.16 Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 n... 15993057
Unchecked IC50 = 7000.0 nM 5.16 Inhibitory concentration against Methionine aminopeptidase-1 (ScMetAP1) 15664829
Methionine aminopeptidase 1 IC50 = 7000.0 nM 5.16 Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptid... 15664828
Methionine aminopeptidase 1 IC50 = 7000.0 nM 5.16 Inhibitory concentration against ScMetAP1 enzyme activity 16005224
Methionine aminopeptidase 1 IC50 = 8100.0 nM 5.09 Inhibition of human MetAP1 20621724
Unchecked IC50 = 21200.0 nM 4.67 Inhibition of Staphylococcus aureus MetAP 20621724
Methionine aminopeptidase 2 IC50 = 25800.0 nM 4.59 Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells 20621724

Literature References

PubMed DOI Target Context # Activities
20621724 10.1016/j.bmcl.2010.05.093 Unchecked 4
15664829 10.1016/j.bmcl.2004.11.035 Unchecked 2
20621724 10.1016/j.bmcl.2010.05.093 Methionine aminopeptidase 1 2
20621724 10.1016/j.bmcl.2010.05.093 Methionine aminopeptidase 2 2
12801227 10.1021/jm0300532 Methionine aminopeptidase 1
12801227 10.1021/jm0300532 Methionine aminopeptidase 1 1
12801227 10.1021/jm0300532 Unchecked 1
12801227 10.1021/jm0300532 Staphylococcus aureus 1
12801227 10.1021/jm0300532 Escherichia coli 1
12801227 10.1021/jm0300532 Pseudomonas aeruginosa 1
15993057 10.1016/j.bmcl.2005.05.055 Methionine aminopeptidase 1
15993057 10.1016/j.bmcl.2005.05.055 Methionine aminopeptidase 1 1
15664828 10.1016/j.bmcl.2004.11.034 Methionine aminopeptidase 1
15664828 10.1016/j.bmcl.2004.11.034 Methionine aminopeptidase 1 1
16005224 10.1016/j.bmcl.2005.06.005 Methionine aminopeptidase 1
16005224 10.1016/j.bmcl.2005.06.005 Methionine aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine