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Compound Detail

CHEMBL396988

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COC(=O)c1ccc(Nc2nnc(SCc3cc(C)on3)[nH]2)cc1

Basic Information

ChEMBL ID CHEMBL396988
Phase Preclinical
Structure Type MOL
InChI Key SNXPIVGONXCXNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.92
ALogP
8
HBA
2
HBD
105.9
PSA (Ų)
0.52
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 C15H15N5O3S
MW 345.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.11

Activity Summary

Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
Ki 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 Ki = 0.8 nM 9.1 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