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Compound Detail

CHEMBL4446652

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O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL4446652
Phase Preclinical
Structure Type MOL
InChI Key SGLOCNQLYFWWTN-YBFXNURJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.50
ALogP
7
HBA
1
HBD
110.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N4O4S
MW 368.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.12

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eyes absent homolog 2
CHEMBL1293275
IC50 4.78 4.78 16800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Eyes absent homolog 2 IC50 = 16800.0 nM 4.78 Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escheri... -

Data from ChEMBL 36 via Core Engine