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Compound Detail

CHEMBL1519689

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Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1519689
Phase Preclinical
Structure Type MOL
InChI Key HHBWEIPXSCZNHO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
4.33
ALogP
7
HBA
2
HBD
71.8
PSA (Ų)
0.37
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 C16H11BrN6S2
MW 431.34
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.59

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO E1/E2
CHEMBL3137290
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO E1/E2 IC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -

Data from ChEMBL 36 via Core Engine