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Compound Detail

CHEMBL245007

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COc1ccc(Nc2nnc(SCC3CCCCC3)[nH]2)cc1

Basic Information

ChEMBL ID CHEMBL245007
Phase Preclinical
Structure Type MOL
InChI Key QRZAVCKGFCAJMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.23
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.78
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 C16H22N4OS
MW 318.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

Ki 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
Ki 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 Ki = 3.1 nM 8.51 Inhibition of human recombinant MetAP2 17636946

Literature References

PubMed DOI Target Context # Activities
17636946 10.1021/jm061182w Methionine aminopeptidase 2 1

Data from ChEMBL 36 via Core Engine