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Compound Detail

CHEMBL245227

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COc1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1

Basic Information

ChEMBL ID CHEMBL245227
Phase Preclinical
Structure Type MOL
InChI Key FSBPBGNXLVBZNI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.15
ALogP
7
HBA
2
HBD
88.9
PSA (Ų)
0.67
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 C14H15N5O2S
MW 317.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.27

Activity Summary

Ki 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
Ki 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 Ki = 1.6 nM 8.8 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