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Compound Detail

CHEMBL3192684

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Cc1nn(-c2ccccc2)c(S)c1/C=N/c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3192684
Phase Preclinical
Structure Type MOL
InChI Key HRSNMDNJDZVCKQ-WOJGMQOQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.13
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O2S
MW 338.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.72 4.72 19053.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mannose-6-phosphate isomerase IC50 = 19053.0 nM 4.72 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -

Data from ChEMBL 36 via Core Engine