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Compound Detail

CHEMBL397477

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COc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1

Basic Information

ChEMBL ID CHEMBL397477
Phase Preclinical
Structure Type MOL
InChI Key JVESHYAZMYQQGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.85
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.68
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 C16H16N4OS
MW 312.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.60

Activity Summary

Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
Ki 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 Ki = 0.05 nM 10.3 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